GENERAL INFO

Title: /Principal_dataset/3j 3j-f-anion_methanol__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328683
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C13H8N6O2S3
Calculation type: Single point
Method: TDDFT ( PBE0 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge -4

Bond distances

Atom1 Atom2 Distance
S1 C20 1.751362
S2 C18 1.750931
N3 H25 1.007621
N3 C21 1.370504
N3 H26 1.019260
N4 H27 1.024889
N4 C15 1.361428
N4 H28 1.007191
O5 C24 1.282600
O6 C14 1.285177
C7 H29 1.095953
C7 C13 1.512285
C7 C23 1.517575
C7 C11 1.509328
C8 C9 1.360817
C8 H30 1.081161
C8 S10 1.709380
C9 C11 1.426538
C9 H31 1.083639
S10 C12 1.711972
C11 C12 1.364392
C12 H32 1.080009
C13 C14 1.420053
C13 C15 1.394572
C14 N16 1.358208
C15 N17 1.346283
N16 C18 1.337311
N17 C18 1.341603
N19 C21 1.342825
N19 C20 1.342700
C20 N22 1.336616
C21 C23 1.395315
N22 C24 1.359710
C23 C24 1.419206

Solvation input

CPCM Dielectric -0.89075822Eh

Parameters:
Epsilon 32.6130
Refrac 1.3288
Epsilon function type CPCM

Radii (Å):
S 2.4900
N 1.8900
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2172.99350454 Eh
Nuclear Repulsion 2427.47510660 Eh
Electronic Energy -4600.46861114 Eh
One Electron Energy -7906.95816948 Eh
Two Electron Energy 3306.48955834 Eh
Potential Energy -4338.60904253 Eh
Kinetic Energy 2165.61553799 Eh
Virial Ratio 2.00340687

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-4

Dipole moment

NUC ELEC TOTAL
x 3.76119 -0.57698 3.18421
y -1.42152 2.36719 0.94568
z 6.25159 1.96748 8.21907
μ [Debye] 22.53281

Frontier orbitals

All Homo/Lumo range:

TDHF / TDDFT

Root Spin Total energy (au) ∆E (eV) ∆E (cm-1) nm osc. strength Transition dipole moment
x y z Total
GS Singlet -79.857172 0.00 0 0.0000
1 singlet -79.713912 3.90 31442 318.051 7.13E-03 2.54E-01 -6.00E-02 -7.91E-02 2.73E-01
2 singlet -79.712305 3.94 31794 314.523 4.25E-02 -5.57E-01 2.70E-01 2.37E-01 6.63E-01
3 singlet -79.706756 4.09 33012 302.920 7.38E-02 -1.92E-01 4.78E-02 -8.34E-01 8.58E-01
4 singlet -79.703743 4.17 33674 296.971 4.00E-02 -1.44E-01 -5.74E-01 2.00E-01 6.25E-01
5 singlet -79.703081 4.19 33819 295.696 3.88E-02 2.03E-01 5.67E-01 1.21E-01 6.14E-01
6 singlet -79.700346 4.27 34419 290.538 1.01E-03 8.23E-02 -3.93E-02 3.73E-02 9.86E-02
7 singlet -79.699636 4.29 34575 289.229 6.34E-02 2.59E-01 -2.60E-01 -6.84E-01 7.77E-01
8 singlet -79.699203 4.30 34670 288.437 2.80E-02 4.98E-01 -1.05E-01 -8.06E-02 5.15E-01
9 singlet -79.696944 4.36 35166 284.370 6.35E-01 -2.29 5.37E-01 6.13E-01 2.43
10 singlet -79.695954 4.39 35383 282.623 9.85E-03 4.72E-02 -2.96E-01 4.18E-02 3.02E-01
11 singlet -79.693637 4.45 35892 278.619 2.23E-03 -1.01E-01 6.33E-02 -7.79E-02 1.43E-01
12 singlet -79.692774 4.47 36081 277.157 2.99E-02 4.10E-01 -6.71E-02 -3.16E-01 5.22E-01
13 singlet -79.692142 4.49 36220 276.096 4.57E-03 6.14E-02 4.42E-02 -1.89E-01 2.03E-01
14 singlet -79.691983 4.49 36255 275.830 4.75E-04 3.19E-02 -2.41E-03 -5.73E-02 6.57E-02
15 singlet -79.690549 4.53 36569 273.456 3.19E-02 2.47E-01 7.77E-02 4.69E-01 5.36E-01
16 singlet -79.688771 4.58 36960 270.569 8.56E-02 -2.62E-02 -1.34E-01 -8.62E-01 8.73E-01
17 singlet -79.687303 4.62 37282 268.231 4.02E-02 1.00E-01 1.79E-03 5.87E-01 5.96E-01
18 singlet -79.686555 4.64 37446 267.055 3.24E-02 1.91E-01 4.98E-01 -8.56E-03 5.34E-01
19 singlet -79.686232 4.65 37517 266.550 2.58E-02 1.09E-01 1.30E-01 4.45E-01 4.76E-01
20 singlet -79.685136 4.68 37757 264.852 6.28E-02 -2.90E-01 3.38E-01 -5.90E-01 7.40E-01
21 singlet -79.682551 4.75 38325 260.931 3.04E-02 -7.68E-03 4.96E-01 -1.24E-01 5.11E-01
22 singlet -79.681481 4.78 38559 259.342 4.28E-02 4.48E-01 3.79E-01 -1.42E-01 6.04E-01
23 singlet -79.680519 4.81 38771 257.930 1.79E-03 1.23E-02 -9.96E-02 -7.20E-02 1.23E-01
24 singlet -79.680290 4.81 38821 257.596 5.43E-03 3.95E-02 9.82E-02 1.86E-01 2.14E-01
25 singlet -79.679365 4.84 39024 256.255 2.10E-03 -1.05E-01 -3.48E-02 -7.37E-02 1.33E-01
26 singlet -79.678913 4.85 39123 255.605 4.37E-03 -8.18E-02 -1.03E-01 -1.39E-01 1.91E-01
27 singlet -79.678354 4.87 39246 254.807 2.50E-02 3.99E-01 9.26E-02 2.04E-01 4.58E-01
28 singlet -79.677794 4.88 39369 254.011 1.10E-03 -8.14E-02 -4.95E-02 1.33E-02 9.62E-02
29 singlet -79.677219 4.90 39495 253.200 4.30E-03 -1.00E-01 6.11E-02 -1.48E-01 1.89E-01
30 singlet -79.676959 4.90 39552 252.835 9.14E-03 5.09E-02 6.30E-03 2.71E-01 2.75E-01
31 singlet -79.676028 4.93 39756 251.535 1.29E-03 4.99E-02 -5.86E-02 -6.91E-02 1.03E-01
32 singlet -79.675775 4.94 39812 251.184 4.34E-03 -3.22E-03 -1.82E-01 -4.96E-02 1.89E-01
33 singlet -79.674716 4.96 40044 249.726 1.16E-02 -2.20E-01 9.62E-02 1.93E-01 3.08E-01
34 singlet -79.674145 4.98 40170 248.947 2.05E-02 2.74E-01 -2.13E-01 -2.18E-01 4.10E-01
35 singlet -79.673954 4.99 40212 248.687 1.86E-02 3.18E-01 -1.70E-01 -1.48E-01 3.90E-01
36 singlet -79.673410 5.00 40331 247.951 3.74E-02 5.43E-01 -7.03E-02 -6.97E-02 5.52E-01
37 singlet -79.673295 5.00 40356 247.796 1.67E-02 6.80E-04 -5.83E-02 -3.65E-01 3.69E-01
38 singlet -79.672686 5.02 40490 246.979 1.71E-02 -3.72E-01 -1.86E-02 2.13E-02 3.73E-01
39 singlet -79.671840 5.04 40675 245.851 2.15E-02 3.73E-01 -1.37E-01 1.27E-01 4.17E-01
40 singlet -79.669803 5.10 41123 243.178 1.99E-02 -3.72E-01 1.05E-01 -1.01E-01 3.99E-01
41 singlet -79.669182 5.12 41259 242.374 5.78E-02 -7.96E-02 3.53E-02 6.73E-01 6.79E-01
42 singlet -79.668268 5.14 41459 241.203 7.81E-04 7.00E-02 -2.31E-02 -2.76E-02 7.88E-02
43 singlet -79.667387 5.16 41653 240.082 1.38E-02 2.59E-01 -2.01E-01 -3.53E-02 3.30E-01
44 singlet -79.666825 5.18 41776 239.374 9.88E-03 -9.99E-02 3.58E-02 -2.58E-01 2.79E-01
45 singlet -79.666707 5.18 41802 239.225 1.54E-02 -3.61E-02 8.13E-02 3.37E-01 3.49E-01
46 singlet -79.666432 5.19 41862 238.880 2.32E-02 -1.32E-01 -1.18E-02 -4.06E-01 4.27E-01
47 singlet -79.665758 5.21 42010 238.040 1.00E-04 2.14E-02 1.63E-02 7.79E-03 2.81E-02
48 singlet -79.665167 5.22 42140 237.307 2.62E-02 -4.32E-01 1.08E-01 -7.67E-02 4.52E-01
49 singlet -79.664721 5.24 42238 236.757 9.71E-04 -1.27E-02 2.39E-03 8.60E-02 8.70E-02
50 singlet -79.664694 5.24 42244 236.723 2.72E-03 7.18E-02 -5.56E-02 -1.14E-01 1.45E-01
51 singlet -79.664438 5.24 42300 236.409 1.40E-02 2.97E-01 -8.45E-02 -1.16E-01 3.30E-01
52 singlet -79.663643 5.27 42474 235.438 8.36E-03 1.07E-01 -6.57E-02 -2.21E-01 2.54E-01
53 singlet -79.663462 5.27 42514 235.218 9.41E-03 2.66E-01 -4.36E-02 2.01E-03 2.69E-01
54 singlet -79.663193 5.28 42573 234.891 3.71E-02 -5.15E-01 1.24E-01 7.47E-02 5.35E-01
55 singlet -79.662024 5.31 42830 233.484 1.84E-03 -7.17E-02 -8.01E-02 -5.08E-02 1.19E-01
56 singlet -79.661762 5.32 42887 233.171 6.05E-03 1.84E-01 -1.04E-01 4.12E-02 2.15E-01
57 singlet -79.661378 5.33 42972 232.714 1.59E-02 -5.19E-02 3.45E-01 8.64E-03 3.49E-01
58 singlet -79.660137 5.36 43244 231.248 1.32E-02 -1.24E-01 1.30E-01 2.62E-01 3.17E-01
59 singlet -79.659804 5.37 43317 230.858 6.73E-03 1.90E-01 1.21E-01 -8.25E-03 2.26E-01
60 singlet -79.659319 5.38 43424 230.292 1.39E-02 1.67E-01 -2.04E-02 -2.77E-01 3.24E-01
61 singlet -79.658420 5.41 43621 229.250 7.04E-02 3.67E-01 -2.80E-01 -5.63E-01 7.29E-01
62 singlet -79.657588 5.43 43803 228.295 9.52E-03 -2.53E-01 5.86E-02 -6.02E-02 2.67E-01
63 singlet -79.657382 5.44 43849 228.060 1.49E-02 -6.31E-02 3.28E-01 -1.04E-02 3.35E-01
64 singlet -79.657116 5.44 43907 227.756 9.22E-03 -1.90E-01 6.01E-02 1.71E-01 2.62E-01
65 singlet -79.656806 5.45 43975 227.404 1.81E-03 -1.14E-01 -2.31E-02 4.21E-03 1.16E-01
66 singlet -79.656319 5.47 44082 226.853 4.20E-03 -1.64E-01 -4.72E-02 4.60E-02 1.77E-01
67 singlet -79.655959 5.48 44161 226.446 9.26E-03 -1.16E-01 6.82E-02 -2.25E-01 2.62E-01
68 singlet -79.655668 5.48 44225 226.119 2.97E-02 -3.77E-01 -2.26E-01 1.64E-01 4.70E-01
69 singlet -79.655387 5.49 44286 225.805 1.96E-03 2.42E-02 1.01E-01 -6.09E-02 1.20E-01
70 singlet -79.655331 5.49 44299 225.742 6.51E-03 -1.61E-02 1.99E-01 -9.03E-02 2.19E-01
71 singlet -79.655064 5.50 44357 225.444 2.05E-03 -9.44E-02 -2.89E-02 7.39E-02 1.23E-01
72 singlet -79.654951 5.50 44382 225.318 1.11E-03 -5.77E-02 7.03E-02 5.51E-03 9.11E-02
73 singlet -79.654606 5.51 44458 224.934 7.39E-03 1.10E-01 -1.01E-01 -1.79E-01 2.34E-01
74 singlet -79.654484 5.52 44485 224.798 1.38E-02 -9.85E-02 -9.54E-02 -2.89E-01 3.20E-01
75 singlet -79.654316 5.52 44521 224.613 2.88E-03 -7.10E-03 1.78E-02 -1.44E-01 1.46E-01
76 singlet -79.653270 5.55 44751 223.461 1.24E-02 2.97E-01 -4.77E-02 2.54E-02 3.02E-01
77 singlet -79.652940 5.56 44824 223.099 2.48E-03 -3.05E-02 1.13E-01 6.64E-02 1.35E-01
78 singlet -79.652558 5.57 44907 222.683 3.44E-03 -3.96E-03 9.93E-02 1.23E-01 1.58E-01
79 singlet -79.652269 5.58 44971 222.369 4.80E-03 -9.18E-02 -1.63E-01 7.83E-03 1.87E-01
80 singlet -79.651948 5.58 45041 222.020 3.27E-02 -3.24E-01 -3.30E-01 -1.58E-01 4.89E-01
81 singlet -79.650757 5.62 45303 220.740 1.57E-02 -2.97E-02 3.14E-01 1.20E-01 3.38E-01
82 singlet -79.650552 5.62 45348 220.521 9.34E-03 -1.51E-02 2.55E-01 -5.05E-02 2.60E-01
83 singlet -79.649854 5.64 45501 219.779 5.59E-03 -1.27E-01 -1.43E-01 6.05E-02 2.01E-01
84 singlet -79.649501 5.65 45578 219.405 1.47E-02 2.67E-01 -1.11E-01 -1.51E-01 3.26E-01
85 singlet -79.649269 5.66 45629 219.160 6.43E-03 3.23E-02 8.82E-02 -1.93E-01 2.15E-01
86 singlet -79.648567 5.68 45783 218.422 2.50E-02 -3.85E-01 -1.24E-01 1.25E-01 4.24E-01
87 singlet -79.648292 5.68 45844 218.135 7.89E-03 9.12E-02 1.31E-01 -1.76E-01 2.38E-01
88 singlet -79.647907 5.69 45928 217.734 3.81E-02 -1.97E-01 -4.52E-01 -1.72E-01 5.22E-01
89 singlet -79.647527 5.70 46011 217.339 3.67E-03 -4.04E-02 1.42E-01 6.59E-02 1.62E-01
90 singlet -79.647025 5.72 46122 216.820 3.42E-02 3.87E-01 2.20E-01 -2.12E-01 4.94E-01
91 singlet -79.646778 5.73 46176 216.565 1.21E-03 -2.27E-02 8.25E-02 -3.59E-02 9.28E-02
92 singlet -79.646494 5.73 46238 216.273 8.03E-03 -1.37E-02 -4.29E-04 -2.38E-01 2.39E-01
93 singlet -79.646116 5.74 46321 215.886 1.44E-02 2.81E-01 -1.50E-01 2.71E-02 3.20E-01
94 singlet -79.645742 5.75 46403 215.504 1.47E-02 -3.21E-01 3.12E-02 2.22E-02 3.23E-01
95 singlet -79.645473 5.76 46462 215.230 5.20E-03 1.45E-01 1.19E-01 3.77E-02 1.91E-01
96 singlet -79.645347 5.76 46490 215.102 1.22E-02 -2.88E-01 2.85E-02 -5.49E-02 2.94E-01
97 singlet -79.645052 5.77 46555 214.803 1.10E-02 -1.64E-01 2.16E-01 -6.74E-02 2.79E-01
98 singlet -79.644947 5.77 46578 214.697 8.85E-03 -3.19E-02 2.40E-01 -6.05E-02 2.50E-01
99 singlet -79.644571 5.79 46660 214.317 5.00E-03 1.19E-01 9.18E-02 -1.12E-01 1.87E-01
100 singlet -79.644003 5.80 46785 213.746 3.87E-03 -1.05E-01 -1.26E-01 -2.57E-03 1.65E-01
101 singlet -79.643959 5.80 46795 213.702 1.47E-03 7.07E-02 -7.13E-02 1.67E-02 1.01E-01
102 singlet -79.643835 5.81 46822 213.577 1.57E-02 3.29E-02 1.84E-01 2.75E-01 3.32E-01
103 singlet -79.643358 5.82 46927 213.101 1.67E-02 2.37E-01 1.16E-01 -2.18E-01 3.42E-01
104 singlet -79.643142 5.82 46974 212.887 1.56E-02 -3.17E-01 6.42E-03 9.54E-02 3.31E-01
105 singlet -79.642292 5.85 47160 212.044 3.24E-02 -2.82E-01 9.42E-02 3.70E-01 4.75E-01
106 singlet -79.642006 5.85 47223 211.762 1.39E-02 5.43E-02 1.46E-01 2.69E-01 3.11E-01
107 singlet -79.641890 5.86 47249 211.648 2.56E-02 3.53E-01 -1.16E-01 2.01E-01 4.23E-01
108 singlet -79.641496 5.87 47335 211.262 1.61E-02 -1.17E-01 -1.92E-01 2.48E-01 3.35E-01
109 singlet -79.641238 5.88 47392 211.009 3.41E-03 -1.50E-01 -8.03E-03 3.04E-02 1.53E-01
110 singlet -79.641107 5.88 47421 210.881 5.69E-03 -1.94E-01 3.84E-02 1.32E-02 1.98E-01
111 singlet -79.640964 5.88 47452 210.742 3.43E-02 -4.77E-01 9.89E-02 7.04E-03 4.87E-01
112 singlet -79.640604 5.89 47531 210.391 4.40E-03 1.63E-01 3.50E-02 -4.95E-02 1.74E-01
113 singlet -79.640354 5.90 47586 210.149 4.40E-03 1.36E-01 6.81E-02 -8.44E-02 1.74E-01
114 singlet -79.640200 5.90 47620 209.999 3.53E-03 -8.50E-02 -1.48E-02 -1.30E-01 1.56E-01
115 singlet -79.639689 5.92 47732 209.506 1.00E-02 1.29E-01 6.81E-02 -2.19E-01 2.63E-01
116 singlet -79.639615 5.92 47748 209.435 1.02E-02 -1.85E-01 4.01E-02 -1.86E-01 2.65E-01
117 singlet -79.639146 5.93 47851 208.984 1.53E-02 -2.40E-01 6.58E-02 -2.08E-01 3.24E-01
118 singlet -79.639085 5.93 47864 208.925 4.95E-03 -1.50E-01 8.31E-02 6.81E-02 1.84E-01
119 singlet -79.638868 5.94 47912 208.718 1.20E-01 -8.98E-01 -1.45E-01 2.32E-02 9.10E-01
120 singlet -79.638692 5.95 47951 208.550 1.60E-02 3.66E-02 3.13E-02 3.28E-01 3.31E-01
121 singlet -79.638362 5.95 48023 208.236 5.78E-02 -5.30E-01 2.93E-01 -1.68E-01 6.29E-01
122 singlet -79.637816 5.97 48143 207.717 1.34E-03 -2.53E-02 7.97E-02 4.69E-02 9.60E-02
123 singlet -79.637340 5.98 48247 207.267 1.29E-02 2.88E-01 6.95E-02 -1.35E-02 2.97E-01
124 singlet -79.637010 5.99 48320 206.956 1.07E-03 5.39E-02 -5.56E-02 -3.63E-02 8.56E-02
125 singlet -79.636739 6.00 48379 206.702 3.52E-02 3.03E-01 -1.50E-01 -3.53E-01 4.89E-01
126 singlet -79.636579 6.00 48414 206.553 5.23E-03 8.50E-02 1.65E-01 -2.90E-02 1.88E-01
127 singlet -79.636337 6.01 48468 206.326 3.96E-02 -4.77E-01 8.62E-02 -1.83E-01 5.18E-01
128 singlet -79.636056 6.02 48529 206.064 2.05E-02 -2.78E-01 1.34E-01 2.08E-01 3.72E-01
129 singlet -79.635748 6.03 48597 205.778 1.58E-02 2.03E-01 -2.33E-01 1.05E-01 3.27E-01
130 singlet -79.635318 6.04 48691 205.379 3.14E-02 -2.66E-01 -3.66E-01 -8.80E-02 4.61E-01
131 singlet -79.635136 6.04 48731 205.210 4.56E-02 1.70E-01 -1.80E-01 -4.96E-01 5.55E-01
132 singlet -79.634895 6.05 48784 204.988 1.76E-03 -1.00E-02 9.65E-02 -4.97E-02 1.09E-01
133 singlet -79.634681 6.05 48831 204.791 9.85E-03 -2.07E-01 1.39E-01 -6.33E-02 2.57E-01
134 singlet -79.633919 6.07 48998 204.091 1.50E-02 2.41E-01 2.03E-01 3.60E-02 3.17E-01
135 singlet -79.633858 6.08 49011 204.036 2.15E-02 -1.63E-01 -2.91E-01 1.83E-01 3.80E-01
136 singlet -79.633599 6.08 49068 203.799 7.82E-03 7.90E-03 -2.43E-02 -2.27E-01 2.29E-01
137 singlet -79.633396 6.09 49113 203.615 9.12E-03 -3.68E-02 -9.33E-02 -2.26E-01 2.47E-01
138 singlet -79.633131 6.10 49171 203.373 6.29E-02 -4.39E-01 -4.60E-01 1.27E-01 6.49E-01
139 singlet -79.632811 6.11 49241 203.084 4.91E-02 3.35E-01 -1.71E-01 4.32E-01 5.73E-01
140 singlet -79.632369 6.12 49338 202.684 4.03E-02 5.56E-02 3.44E-01 3.84E-01 5.19E-01
141 singlet -79.632247 6.12 49365 202.574 4.73E-02 -4.08E-01 -3.85E-01 1.43E-02 5.61E-01
142 singlet -79.632149 6.12 49387 202.486 1.88E-02 -2.79E-01 -2.18E-01 -1.10E-02 3.54E-01
143 singlet -79.631850 6.13 49452 202.217 2.50E-03 -1.77E-03 -8.96E-02 9.30E-02 1.29E-01
144 singlet -79.631448 6.14 49540 201.857 1.43E-02 -1.21E-01 -2.65E-01 1.02E-01 3.09E-01
145 singlet -79.631365 6.14 49559 201.783 1.66E-02 -2.59E-01 -1.97E-01 -6.18E-02 3.32E-01
146 singlet -79.631041 6.15 49630 201.494 3.97E-02 -1.99E-01 -4.72E-01 -2.45E-02 5.13E-01
147 singlet -79.630828 6.16 49676 201.305 8.96E-03 -5.17E-02 -5.88E-02 -2.30E-01 2.43E-01
148 singlet -79.630521 6.17 49744 201.032 4.01E-03 -1.11E-01 -2.74E-02 -1.15E-01 1.62E-01
149 singlet -79.630234 6.18 49807 200.777 3.47E-03 3.53E-02 -1.25E-01 7.68E-02 1.51E-01
150 singlet -79.629936 6.18 49872 200.514 1.20E-02 -4.52E-02 -9.70E-02 -2.60E-01 2.82E-01
151 singlet -79.629791 6.19 49904 200.386 4.41E-03 1.11E-01 -2.93E-03 1.28E-01 1.70E-01
152 singlet -79.629673 6.19 49930 200.283 1.34E-02 2.96E-01 6.87E-03 -3.09E-02 2.98E-01
153 singlet -79.629248 6.20 50023 199.909 7.54E-04 1.36E-03 -1.94E-02 -6.77E-02 7.04E-02
154 singlet -79.629009 6.21 50076 199.700 4.67E-02 2.60E-01 4.70E-01 1.35E-01 5.54E-01
155 singlet -79.628882 6.21 50104 199.589 2.44E-02 2.18E-01 3.13E-01 -1.20E-01 4.00E-01
156 singlet -79.628383 6.23 50213 199.153 4.62E-03 -6.28E-02 5.41E-02 1.53E-01 1.74E-01
157 singlet -79.628242 6.23 50244 199.031 2.81E-03 -1.05E-02 -3.37E-02 1.31E-01 1.35E-01
158 singlet -79.628055 6.23 50285 198.868 5.96E-03 9.39E-04 7.00E-02 -1.84E-01 1.97E-01
159 singlet -79.627730 6.24 50357 198.586 1.64E-02 1.09E-01 3.09E-01 1.64E-02 3.28E-01
160 singlet -79.627480 6.25 50411 198.370 8.32E-04 7.08E-02 1.03E-02 -1.76E-02 7.37E-02
161 singlet -79.626959 6.26 50526 197.921 1.18E-02 -2.58E-01 -4.11E-02 9.26E-02 2.78E-01
162 singlet -79.626718 6.27 50579 197.714 7.95E-05 2.99E-03 2.05E-02 9.32E-03 2.28E-02
163 singlet -79.626478 6.28 50631 197.509 1.82E-02 1.92E-01 -2.73E-01 -8.55E-02 3.44E-01
164 singlet -79.626296 6.28 50671 197.353 1.50E-02 -2.28E-01 -1.87E-01 1.01E-01 3.12E-01
165 singlet -79.625957 6.29 50746 197.064 6.86E-03 6.24E-02 1.24E-01 -1.58E-01 2.10E-01
166 singlet -79.625833 6.29 50773 196.958 2.37E-02 -3.81E-01 -9.19E-02 -1.40E-02 3.92E-01
167 singlet -79.625617 6.30 50820 196.774 3.71E-02 -1.62E-02 4.77E-01 -1.12E-01 4.90E-01
168 singlet -79.625154 6.31 50922 196.381 3.84E-03 -8.99E-02 1.25E-01 -3.08E-02 1.57E-01
169 singlet -79.624976 6.32 50961 196.231 2.38E-02 -3.37E-02 9.39E-02 3.79E-01 3.92E-01
170 singlet -79.624858 6.32 50987 196.131 2.09E-03 1.03E-03 8.89E-02 7.48E-02 1.16E-01
171 singlet -79.624527 6.33 51059 195.852 9.35E-03 -6.78E-02 -1.13E-01 -2.07E-01 2.45E-01
172 singlet -79.624416 6.33 51084 195.759 7.26E-03 -8.21E-02 1.99E-01 1.57E-02 2.16E-01
173 singlet -79.624139 6.34 51145 195.526 2.66E-02 -1.65E-01 -3.77E-01 3.68E-02 4.14E-01
174 singlet -79.623925 6.35 51192 195.346 7.31E-02 6.68E-02 -6.78E-01 -7.87E-02 6.85E-01
175 singlet -79.623749 6.35 51230 195.199 3.77E-02 2.82E-01 -4.03E-01 8.61E-03 4.92E-01
176 singlet -79.623565 6.36 51271 195.045 9.69E-03 -5.65E-02 1.84E-01 -1.57E-01 2.49E-01
177 singlet -79.623075 6.37 51378 194.638 7.85E-02 8.90E-02 4.88E-01 5.06E-01 7.09E-01
178 singlet -79.622893 6.37 51418 194.486 1.84E-02 -1.38E-01 -3.00E-01 -9.36E-02 3.43E-01
179 singlet -79.622543 6.38 51495 194.196 1.20E-02 2.51E-01 -1.05E-01 -5.03E-02 2.77E-01
180 singlet -79.622251 6.39 51559 193.954 6.68E-02 1.37E-01 5.33E-01 -3.50E-01 6.53E-01
181 singlet -79.622022 6.40 51609 193.766 1.13E-02 -2.06E-01 1.67E-01 -4.07E-02 2.69E-01
182 singlet -79.621575 6.41 51707 193.398 1.19E-02 -2.26E-03 -1.25E-01 2.45E-01 2.75E-01
183 singlet -79.620985 6.43 51837 192.915 8.21E-03 -1.01E-01 -1.30E-01 1.57E-01 2.28E-01
184 singlet -79.620832 6.43 51870 192.790 1.96E-02 -2.23E-01 2.14E-01 1.68E-01 3.52E-01
185 singlet -79.620676 6.44 51905 192.663 2.12E-02 2.33E-01 2.65E-01 -9.99E-02 3.67E-01
186 singlet -79.620546 6.44 51933 192.557 1.80E-02 -2.21E-01 2.30E-01 1.10E-01 3.38E-01
187 singlet -79.620080 6.45 52035 192.179 1.58E-03 -9.59E-03 9.76E-02 2.07E-02 1.00E-01
188 singlet -79.619740 6.46 52110 191.903 2.86E-03 -7.16E-02 8.60E-03 1.13E-01 1.34E-01
189 singlet -79.619572 6.47 52147 191.768 1.47E-02 2.78E-01 -6.01E-02 -1.10E-01 3.05E-01
190 singlet -79.619460 6.47 52171 191.678 1.93E-02 -5.57E-03 2.34E-01 2.59E-01 3.49E-01
191 singlet -79.619129 6.48 52244 191.411 9.34E-04 -5.97E-02 5.08E-03 -4.78E-02 7.67E-02
192 singlet -79.618974 6.48 52278 191.286 9.72E-02 -1.32E-01 -7.62E-01 1.16E-01 7.82E-01
193 singlet -79.618788 6.49 52319 191.137 3.52E-02 1.36E-02 4.58E-01 1.07E-01 4.71E-01
194 singlet -79.618514 6.49 52379 190.918 7.65E-03 -7.87E-02 1.90E-01 7.42E-02 2.19E-01
195 singlet -79.618093 6.51 52472 190.581 3.61E-02 1.98E-02 -4.27E-01 -2.08E-01 4.76E-01
196 singlet -79.617985 6.51 52495 190.495 1.60E-02 9.55E-02 2.01E-01 -2.25E-01 3.17E-01
197 singlet -79.617861 6.51 52523 190.396 1.84E-02 -2.68E-01 -6.67E-02 1.98E-01 3.40E-01
198 singlet -79.617394 6.52 52625 190.026 3.40E-02 -2.64E-01 -2.09E-01 -3.15E-01 4.61E-01
199 singlet -79.617266 6.53 52653 189.924 3.99E-03 -2.51E-02 -8.21E-02 1.32E-01 1.58E-01
200 singlet -79.616901 6.54 52733 189.636 1.84E-02 -2.03E-02 1.05E-01 -3.21E-01 3.39E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.90Osc. strength : 7.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.4288 98a 0.2110 1.82
97a -4.3902 98a 0.2110 87.6
97a -4.3902 99a 0.2985 7.5

2 singlet∆E (eV): 3.94Osc. strength : 4.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -4.7069 100a 0.5616 5.21
97a -4.3902 98a 0.2110 9.37
97a -4.3902 99a 0.2985 76.84
97a -4.3902 101a 0.6103 3.43

3 singlet∆E (eV): 4.09Osc. strength : 7.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.7281 99a 0.2985 1.8
96a -4.7069 98a 0.2110 1.61
96a -4.7069 99a 0.2985 32.45
96a -4.7069 101a 0.6103 3.36
96a -4.7069 105a 1.0154 1.23
97a -4.3902 100a 0.5616 42.76
97a -4.3902 101a 0.6103 7.66
97a -4.3902 102a 0.7642 1.81
97a -4.3902 104a 0.8785 2.01

4 singlet∆E (eV): 4.17Osc. strength : 4.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -4.7159 98a 0.2110 2.62
95a -4.7159 99a 0.2985 48.02
95a -4.7159 100a 0.5616 32.29
95a -4.7159 104a 0.8785 9.73
95a -4.7159 105a 1.0154 2.15

5 singlet∆E (eV): 4.19Osc. strength : 3.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.7281 98a 0.2110 3.14
94a -4.7281 99a 0.2985 40.95
94a -4.7281 100a 0.5616 16.04
94a -4.7281 101a 0.6103 19.69
94a -4.7281 102a 0.7642 5.32
94a -4.7281 105a 1.0154 5.01
96a -4.7069 99a 0.2985 2.79

6 singlet∆E (eV): 4.27Osc. strength : 1.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.7281 98a 0.2110 22.7
94a -4.7281 99a 0.2985 2.79
94a -4.7281 102a 0.7642 3.95
94a -4.7281 103a 0.8144 32.08
94a -4.7281 104a 0.8785 4.97
94a -4.7281 105a 1.0154 3.79
94a -4.7281 106a 1.0677 9.77
94a -4.7281 107a 1.0703 2.4
94a -4.7281 108a 1.2269 5.99
95a -4.7159 103a 0.8144 1.18

7 singlet∆E (eV): 4.29Osc. strength : 6.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.7845 98a 0.2110 1.8
94a -4.7281 98a 0.2110 3.92
96a -4.7069 98a 0.2110 87.13
96a -4.7069 99a 0.2985 1.37
97a -4.3902 103a 0.8144 1.83

8 singlet∆E (eV): 4.30Osc. strength : 2.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.7281 103a 0.8144 1.42
95a -4.7159 98a 0.2110 5.03
95a -4.7159 102a 0.7642 9.15
95a -4.7159 103a 0.8144 39.88
95a -4.7159 106a 1.0677 14.65
95a -4.7159 107a 1.0703 13.76
95a -4.7159 108a 1.2269 3.65
95a -4.7159 110a 1.3559 1.12
97a -4.3902 102a 0.7642 1.98
97a -4.3902 103a 0.8144 3.24

9 singlet∆E (eV): 4.36Osc. strength : 6.35E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -4.7159 103a 0.8144 3.64
96a -4.7069 100a 0.5616 1.06
96a -4.7069 106a 1.0677 2.75
96a -4.7069 107a 1.0703 2.2
96a -4.7069 108a 1.2269 1.16
97a -4.3902 100a 0.5616 1.56
97a -4.3902 102a 0.7642 18.12
97a -4.3902 103a 0.8144 57.92
97a -4.3902 104a 0.8785 2.08

10 singlet∆E (eV): 4.39Osc. strength : 9.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.4288 99a 0.2985 3
96a -4.7069 100a 0.5616 9.94
96a -4.7069 101a 0.6103 2.29
96a -4.7069 102a 0.7642 1.31
96a -4.7069 104a 0.8785 3.69
97a -4.3902 99a 0.2985 9.78
97a -4.3902 100a 0.5616 4.37
97a -4.3902 101a 0.6103 37.26
97a -4.3902 102a 0.7642 4.36
97a -4.3902 103a 0.8144 4.51

11 singlet∆E (eV): 4.45Osc. strength : 2.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -4.7159 98a 0.2110 89.54
95a -4.7159 99a 0.2985 1.88
95a -4.7159 103a 0.8144 4.1
95a -4.7159 106a 1.0677 1.18

12 singlet∆E (eV): 4.47Osc. strength : 2.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.7281 98a 0.2110 1.11
96a -4.7069 99a 0.2985 9.08
96a -4.7069 100a 0.5616 1.12
97a -4.3902 100a 0.5616 5.08
97a -4.3902 101a 0.6103 25.31
97a -4.3902 102a 0.7642 34.88
97a -4.3902 103a 0.8144 14.42
97a -4.3902 105a 1.0154 1.33

13 singlet∆E (eV): 4.49Osc. strength : 4.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.7281 98a 0.2110 9.09
94a -4.7281 103a 0.8144 1.43
96a -4.7069 99a 0.2985 37.19
96a -4.7069 100a 0.5616 2.38
96a -4.7069 102a 0.7642 1.22
96a -4.7069 105a 1.0154 1.5
97a -4.3902 100a 0.5616 30.23
97a -4.3902 101a 0.6103 1.9
97a -4.3902 102a 0.7642 6.87
97a -4.3902 105a 1.0154 2.34

14 singlet∆E (eV): 4.49Osc. strength : 4.75E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.7281 98a 0.2110 57.03
94a -4.7281 99a 0.2985 1.61
94a -4.7281 102a 0.7642 1.5
94a -4.7281 103a 0.8144 12.31
94a -4.7281 104a 0.8785 1.78
94a -4.7281 105a 1.0154 1.79
94a -4.7281 106a 1.0677 1.83
94a -4.7281 108a 1.2269 2.38
96a -4.7069 98a 0.2110 2.7
96a -4.7069 99a 0.2985 3.04

15 singlet∆E (eV): 4.53Osc. strength : 3.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.4288 99a 0.2985 1.9
96a -4.7069 99a 0.2985 4.52
96a -4.7069 100a 0.5616 13.93
96a -4.7069 102a 0.7642 1.03
96a -4.7069 104a 0.8785 2.69
96a -4.7069 105a 1.0154 1.38
97a -4.3902 100a 0.5616 1.97
97a -4.3902 101a 0.6103 12.8
97a -4.3902 102a 0.7642 18.3
97a -4.3902 103a 0.8144 2.23

16 singlet∆E (eV): 4.58Osc. strength : 8.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -4.7069 100a 0.5616 1.13
96a -4.7069 101a 0.6103 11.31
96a -4.7069 103a 0.8144 10.14
96a -4.7069 104a 0.8785 1.27
96a -4.7069 105a 1.0154 1.22
97a -4.3902 100a 0.5616 2.6
97a -4.3902 102a 0.7642 3.64
97a -4.3902 103a 0.8144 2.53
97a -4.3902 104a 0.8785 34.59
97a -4.3902 105a 1.0154 12.08

17 singlet∆E (eV): 4.62Osc. strength : 4.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.7281 99a 0.2985 4.31
95a -4.7159 99a 0.2985 2.48
95a -4.7159 104a 0.8785 1.35
96a -4.7069 99a 0.2985 1.17
96a -4.7069 100a 0.5616 1.16
96a -4.7069 102a 0.7642 1.68
96a -4.7069 103a 0.8144 3.34
96a -4.7069 104a 0.8785 1.4
96a -4.7069 109a 1.2651 1.62
97a -4.3902 106a 1.0677 56.75

18 singlet∆E (eV): 4.64Osc. strength : 3.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.7281 99a 0.2985 5.18
94a -4.7281 100a 0.5616 2.85
94a -4.7281 101a 0.6103 1.94
94a -4.7281 102a 0.7642 1.84
94a -4.7281 105a 1.0154 2.05
94a -4.7281 108a 1.2269 1.5
95a -4.7159 99a 0.2985 34.91
95a -4.7159 100a 0.5616 12.38
95a -4.7159 104a 0.8785 17.21
95a -4.7159 105a 1.0154 7.91

19 singlet∆E (eV): 4.65Osc. strength : 2.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.7281 99a 0.2985 32.21
94a -4.7281 100a 0.5616 4.43
94a -4.7281 101a 0.6103 8.37
94a -4.7281 102a 0.7642 5.66
94a -4.7281 105a 1.0154 12.82
94a -4.7281 108a 1.2269 4.1
95a -4.7159 99a 0.2985 3.07
95a -4.7159 100a 0.5616 4.82
95a -4.7159 104a 0.8785 3.82
96a -4.7069 103a 0.8144 1.04

20 singlet∆E (eV): 4.68Osc. strength : 6.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.4288 106a 1.0677 1.02
94a -4.7281 103a 0.8144 1.01
95a -4.7159 102a 0.7642 1.43
96a -4.7069 101a 0.6103 1.13
96a -4.7069 102a 0.7642 7.4
96a -4.7069 103a 0.8144 17.71
96a -4.7069 104a 0.8785 1.5
96a -4.7069 105a 1.0154 1.14
96a -4.7069 108a 1.2269 1.07
96a -4.7069 109a 1.2651 2.08

21 singlet∆E (eV): 4.75Osc. strength : 3.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -4.7069 100a 0.5616 15.23
96a -4.7069 102a 0.7642 16.48
96a -4.7069 103a 0.8144 1.62
96a -4.7069 105a 1.0154 2.88
96a -4.7069 106a 1.0677 3.3
96a -4.7069 110a 1.3559 1.28
96a -4.7069 111a 1.4261 1.3
97a -4.3902 104a 0.8785 1.51
97a -4.3902 105a 1.0154 12.2
97a -4.3902 108a 1.2269 6.33

22 singlet∆E (eV): 4.78Osc. strength : 4.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -5.9053 103a 0.8144 1.32
94a -4.7281 100a 0.5616 1.26
96a -4.7069 100a 0.5616 21.87
96a -4.7069 101a 0.6103 1.44
96a -4.7069 102a 0.7642 1.28
96a -4.7069 104a 0.8785 1.6
96a -4.7069 106a 1.0677 2.98
96a -4.7069 108a 1.2269 6.28
96a -4.7069 110a 1.3559 1.21
97a -4.3902 99a 0.2985 1.17

23 singlet∆E (eV): 4.81Osc. strength : 1.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -4.7159 100a 0.5616 9.21
95a -4.7159 101a 0.6103 35.41
95a -4.7159 102a 0.7642 1.38
95a -4.7159 104a 0.8785 11
95a -4.7159 106a 1.0677 4.24
95a -4.7159 110a 1.3559 1.73
95a -4.7159 111a 1.4261 2.06
96a -4.7069 101a 0.6103 16.73
96a -4.7069 102a 0.7642 1.01
97a -4.3902 104a 0.8785 2.68

24 singlet∆E (eV): 4.81Osc. strength : 5.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.7281 101a 0.6103 5.16
94a -4.7281 102a 0.7642 1.24
95a -4.7159 100a 0.5616 3.53
95a -4.7159 101a 0.6103 14.31
95a -4.7159 104a 0.8785 4.17
95a -4.7159 106a 1.0677 1.71
96a -4.7069 101a 0.6103 29.61
96a -4.7069 102a 0.7642 3.9
96a -4.7069 103a 0.8144 2.59
96a -4.7069 107a 1.0703 1.46

25 singlet∆E (eV): 4.84Osc. strength : 2.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.7281 100a 0.5616 34.71
94a -4.7281 101a 0.6103 29.91
94a -4.7281 107a 1.0703 3.78
94a -4.7281 108a 1.2269 2.23
95a -4.7159 100a 0.5616 1.3
96a -4.7069 100a 0.5616 6.9
96a -4.7069 101a 0.6103 3.79
96a -4.7069 102a 0.7642 1.87
97a -4.3902 105a 1.0154 1.49
97a -4.3902 107a 1.0703 2.98

26 singlet∆E (eV): 4.85Osc. strength : 4.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.7281 100a 0.5616 8.53
94a -4.7281 101a 0.6103 2.44
96a -4.7069 100a 0.5616 2.64
96a -4.7069 101a 0.6103 1.17
96a -4.7069 102a 0.7642 25.73
96a -4.7069 103a 0.8144 9.22
96a -4.7069 106a 1.0677 4.74
96a -4.7069 109a 1.2651 1.27
97a -4.3902 104a 0.8785 1.86
97a -4.3902 105a 1.0154 18.07

27 singlet∆E (eV): 4.87Osc. strength : 2.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.7281 100a 0.5616 1.93
94a -4.7281 101a 0.6103 4.31
95a -4.7159 102a 0.7642 4.7
95a -4.7159 103a 0.8144 1.5
95a -4.7159 105a 1.0154 1.27
96a -4.7069 99a 0.2985 1.32
96a -4.7069 100a 0.5616 1.87
96a -4.7069 101a 0.6103 7.79
96a -4.7069 102a 0.7642 9.81
96a -4.7069 105a 1.0154 11.6

28 singlet∆E (eV): 4.88Osc. strength : 1.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.7281 99a 0.2985 2.04
94a -4.7281 100a 0.5616 15.09
94a -4.7281 101a 0.6103 9.33
94a -4.7281 102a 0.7642 34.92
94a -4.7281 103a 0.8144 6.37
94a -4.7281 105a 1.0154 4.98
94a -4.7281 108a 1.2269 2.27
94a -4.7281 109a 1.2651 2.9
94a -4.7281 110a 1.3559 1.79
96a -4.7069 101a 0.6103 4.13

29 singlet∆E (eV): 4.90Osc. strength : 4.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -4.7159 99a 0.2985 1.31
95a -4.7159 100a 0.5616 10.34
95a -4.7159 101a 0.6103 1.75
95a -4.7159 102a 0.7642 29.08
95a -4.7159 103a 0.8144 7.78
95a -4.7159 104a 0.8785 2.88
95a -4.7159 105a 1.0154 10.54
95a -4.7159 106a 1.0677 2.82
95a -4.7159 108a 1.2269 2.86
95a -4.7159 109a 1.2651 1.44

30 singlet∆E (eV): 4.90Osc. strength : 9.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.7281 101a 0.6103 3.06
94a -4.7281 102a 0.7642 4.31
96a -4.7069 102a 0.7642 4.62
96a -4.7069 103a 0.8144 32.72
97a -4.3902 104a 0.8785 1.56
97a -4.3902 106a 1.0677 6.01
97a -4.3902 107a 1.0703 28.6
97a -4.3902 108a 1.2269 4.04

31 singlet∆E (eV): 4.93Osc. strength : 1.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.7281 102a 0.7642 1.26
94a -4.7281 104a 0.8785 1.55
94a -4.7281 105a 1.0154 1.69
94a -4.7281 106a 1.0677 27.28
94a -4.7281 107a 1.0703 4.1
94a -4.7281 108a 1.2269 8.95
94a -4.7281 109a 1.2651 32.29
94a -4.7281 111a 1.4261 1.25
94a -4.7281 112a 1.4555 6.59
96a -4.7069 106a 1.0677 1.86

32 singlet∆E (eV): 4.94Osc. strength : 4.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -4.7159 99a 0.2985 4.08
95a -4.7159 100a 0.5616 16.86
95a -4.7159 101a 0.6103 16.57
95a -4.7159 102a 0.7642 22.18
95a -4.7159 103a 0.8144 4.33
95a -4.7159 104a 0.8785 9.06
95a -4.7159 105a 1.0154 2.12
95a -4.7159 106a 1.0677 2.14
95a -4.7159 109a 1.2651 3.23
95a -4.7159 112a 1.4555 8.75

33 singlet∆E (eV): 4.96Osc. strength : 1.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.4288 98a 0.2110 74.65
93a -5.4288 103a 0.8144 1.1
96a -4.7069 104a 0.8785 2.25
96a -4.7069 106a 1.0677 2.77
96a -4.7069 107a 1.0703 1.34
97a -4.3902 98a 0.2110 1.68
97a -4.3902 103a 0.8144 1.54
97a -4.3902 110a 1.3559 1.26

34 singlet∆E (eV): 4.98Osc. strength : 2.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.4288 98a 0.2110 7.33
93a -5.4288 99a 0.2985 2.46
93a -5.4288 103a 0.8144 1.17
94a -4.7281 101a 0.6103 2.2
94a -4.7281 102a 0.7642 1.12
94a -4.7281 105a 1.0154 2.67
94a -4.7281 108a 1.2269 2.6
95a -4.7159 101a 0.6103 6.18
95a -4.7159 102a 0.7642 2.5
95a -4.7159 106a 1.0677 11.99

35 singlet∆E (eV): 4.99Osc. strength : 1.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.4288 98a 0.2110 1.53
93a -5.4288 99a 0.2985 1.44
93a -5.4288 103a 0.8144 1.41
94a -4.7281 99a 0.2985 1.24
94a -4.7281 101a 0.6103 1.67
94a -4.7281 102a 0.7642 3.33
94a -4.7281 105a 1.0154 5.67
94a -4.7281 106a 1.0677 2.12
94a -4.7281 108a 1.2269 3.46
94a -4.7281 110a 1.3559 1

36 singlet∆E (eV): 5.00Osc. strength : 3.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.4288 98a 0.2110 2.48
93a -5.4288 99a 0.2985 1.05
93a -5.4288 103a 0.8144 2.97
94a -4.7281 99a 0.2985 1.45
94a -4.7281 101a 0.6103 1.18
94a -4.7281 102a 0.7642 11.73
94a -4.7281 103a 0.8144 1.65
94a -4.7281 104a 0.8785 2.86
94a -4.7281 105a 1.0154 10.12
94a -4.7281 108a 1.2269 4.88

37 singlet∆E (eV): 5.00Osc. strength : 1.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.4288 98a 0.2110 3.93
93a -5.4288 99a 0.2985 10.68
94a -4.7281 102a 0.7642 6.4
94a -4.7281 103a 0.8144 1.67
94a -4.7281 105a 1.0154 3.89
94a -4.7281 108a 1.2269 2.38
95a -4.7159 106a 1.0677 1.92
96a -4.7069 104a 0.8785 12.64
96a -4.7069 106a 1.0677 4.23
96a -4.7069 107a 1.0703 1.9

38 singlet∆E (eV): 5.02Osc. strength : 1.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.4288 98a 0.2110 1.8
93a -5.4288 99a 0.2985 18.28
93a -5.4288 105a 1.0154 1.47
94a -4.7281 102a 0.7642 1.11
95a -4.7159 106a 1.0677 1.24
96a -4.7069 100a 0.5616 1.96
96a -4.7069 104a 0.8785 2.37
96a -4.7069 106a 1.0677 6.2
96a -4.7069 108a 1.2269 1.62
96a -4.7069 109a 1.2651 2.98

39 singlet∆E (eV): 5.04Osc. strength : 2.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.7845 100a 0.5616 1.28
93a -5.4288 99a 0.2985 39.65
96a -4.7069 100a 0.5616 2.62
96a -4.7069 104a 0.8785 2.59
96a -4.7069 105a 1.0154 2.91
96a -4.7069 107a 1.0703 2.87
96a -4.7069 109a 1.2651 1.25
96a -4.7069 111a 1.4261 1.15
97a -4.3902 105a 1.0154 3.53
97a -4.3902 106a 1.0677 3.18

40 singlet∆E (eV): 5.10Osc. strength : 1.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.4288 99a 0.2985 4.32
93a -5.4288 103a 0.8144 1.54
96a -4.7069 101a 0.6103 2.44
96a -4.7069 103a 0.8144 2.01
96a -4.7069 104a 0.8785 27.08
96a -4.7069 106a 1.0677 2.35
96a -4.7069 107a 1.0703 14.07
96a -4.7069 109a 1.2651 7.73
97a -4.3902 108a 1.2269 2.07
97a -4.3902 109a 1.2651 4.13

41 singlet∆E (eV): 5.12Osc. strength : 5.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.7845 99a 0.2985 1.78
92a -5.7202 99a 0.2985 1.68
93a -5.4288 100a 0.5616 3.14
94a -4.7281 105a 1.0154 1.84
96a -4.7069 102a 0.7642 4.78
96a -4.7069 105a 1.0154 18.75
96a -4.7069 106a 1.0677 6.62
96a -4.7069 107a 1.0703 1.3
96a -4.7069 108a 1.2269 7.48
97a -4.3902 104a 0.8785 1.01

42 singlet∆E (eV): 5.14Osc. strength : 7.81E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -4.7159 101a 0.6103 12.13
95a -4.7159 104a 0.8785 30.53
95a -4.7159 105a 1.0154 24.13
95a -4.7159 106a 1.0677 3.71
95a -4.7159 107a 1.0703 4.87
95a -4.7159 108a 1.2269 1.43
95a -4.7159 109a 1.2651 3.88
95a -4.7159 111a 1.4261 2.02
95a -4.7159 112a 1.4555 5.72
95a -4.7159 115a 1.7450 1.2

43 singlet∆E (eV): 5.16Osc. strength : 1.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -4.7069 102a 0.7642 3.53
96a -4.7069 106a 1.0677 3.04
96a -4.7069 107a 1.0703 6.89
96a -4.7069 108a 1.2269 12.48
96a -4.7069 109a 1.2651 2.58
97a -4.3902 110a 1.3559 17.39
97a -4.3902 111a 1.4261 11.11
97a -4.3902 112a 1.4555 23.66

44 singlet∆E (eV): 5.18Osc. strength : 9.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.7845 98a 0.2110 5.38
91a -5.7845 99a 0.2985 1.95
92a -5.7202 98a 0.2110 12.13
92a -5.7202 99a 0.2985 15.22
93a -5.4288 100a 0.5616 7.64
93a -5.4288 102a 0.7642 1.26
94a -4.7281 103a 0.8144 2.79
94a -4.7281 104a 0.8785 2.99
94a -4.7281 107a 1.0703 2.98
94a -4.7281 108a 1.2269 1.17

45 singlet∆E (eV): 5.18Osc. strength : 1.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.7845 98a 0.2110 9.27
91a -5.7845 99a 0.2985 4.35
92a -5.7202 98a 0.2110 26.15
92a -5.7202 99a 0.2985 4.65
93a -5.4288 102a 0.7642 1.1
94a -4.7281 100a 0.5616 1.29
94a -4.7281 103a 0.8144 3.76
94a -4.7281 104a 0.8785 6.17
94a -4.7281 105a 1.0154 2.21
94a -4.7281 107a 1.0703 5.74

46 singlet∆E (eV): 5.19Osc. strength : 2.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.7845 99a 0.2985 7.61
92a -5.7202 98a 0.2110 3.45
93a -5.4288 100a 0.5616 3.73
94a -4.7281 100a 0.5616 2.72
94a -4.7281 102a 0.7642 1.12
94a -4.7281 103a 0.8144 9.3
94a -4.7281 104a 0.8785 20.53
94a -4.7281 105a 1.0154 1.05
94a -4.7281 107a 1.0703 4.54
94a -4.7281 108a 1.2269 11.79

47 singlet∆E (eV): 5.21Osc. strength : 1.00E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -5.9053 98a 0.2110 1.2
90a -5.9053 100a 0.5616 1.24
91a -5.7845 98a 0.2110 24.13
91a -5.7845 99a 0.2985 7.53
91a -5.7845 100a 0.5616 1.1
92a -5.7202 98a 0.2110 8.6
92a -5.7202 99a 0.2985 36.3
92a -5.7202 100a 0.5616 2.51
93a -5.4288 102a 0.7642 3.01

48 singlet∆E (eV): 5.22Osc. strength : 2.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.7845 99a 0.2985 2.81
93a -5.4288 100a 0.5616 1.3
94a -4.7281 102a 0.7642 1.34
94a -4.7281 103a 0.8144 2.99
94a -4.7281 104a 0.8785 7.8
94a -4.7281 107a 1.0703 5
96a -4.7069 107a 1.0703 8.94
96a -4.7069 109a 1.2651 23.96
96a -4.7069 110a 1.3559 4.31
97a -4.3902 108a 1.2269 2.48

49 singlet∆E (eV): 5.24Osc. strength : 9.71E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.7281 103a 0.8144 1.88
94a -4.7281 107a 1.0703 2.67
95a -4.7159 102a 0.7642 5.59
95a -4.7159 103a 0.8144 23.22
95a -4.7159 104a 0.8785 1.83
95a -4.7159 106a 1.0677 16.98
95a -4.7159 107a 1.0703 26.4
95a -4.7159 108a 1.2269 3.6
95a -4.7159 110a 1.3559 2.73
96a -4.7069 107a 1.0703 1.22

50 singlet∆E (eV): 5.24Osc. strength : 2.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.7845 99a 0.2985 3.34
94a -4.7281 101a 0.6103 1.62
94a -4.7281 103a 0.8144 2
94a -4.7281 104a 0.8785 7.32
94a -4.7281 105a 1.0154 1.86
94a -4.7281 107a 1.0703 32.1
95a -4.7159 102a 0.7642 1.72
95a -4.7159 103a 0.8144 5.22
95a -4.7159 106a 1.0677 2.49
95a -4.7159 107a 1.0703 2.49

51 singlet∆E (eV): 5.24Osc. strength : 1.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.7845 98a 0.2110 1.43
91a -5.7845 99a 0.2985 14.31
92a -5.7202 99a 0.2985 1.41
93a -5.4288 100a 0.5616 7.34
93a -5.4288 101a 0.6103 1.55
94a -4.7281 103a 0.8144 1.57
94a -4.7281 104a 0.8785 2.22
94a -4.7281 107a 1.0703 11.37
96a -4.7069 104a 0.8785 2.24
96a -4.7069 105a 1.0154 9.47

52 singlet∆E (eV): 5.27Osc. strength : 8.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.7845 98a 0.2110 23.07
91a -5.7845 99a 0.2985 2.11
92a -5.7202 98a 0.2110 14.13
94a -4.7281 107a 1.0703 1.8
96a -4.7069 104a 0.8785 1.04
96a -4.7069 105a 1.0154 1.14
96a -4.7069 108a 1.2269 8.72
96a -4.7069 110a 1.3559 1.8
96a -4.7069 112a 1.4555 4.39
97a -4.3902 108a 1.2269 1.97

53 singlet∆E (eV): 5.27Osc. strength : 9.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.7845 98a 0.2110 5.14
92a -5.7202 98a 0.2110 5.38
94a -4.7281 103a 0.8144 8.73
94a -4.7281 104a 0.8785 23.36
94a -4.7281 105a 1.0154 5.12
94a -4.7281 106a 1.0677 28.04
94a -4.7281 107a 1.0703 3.32
94a -4.7281 108a 1.2269 3.8
94a -4.7281 109a 1.2651 2.79
96a -4.7069 104a 0.8785 1.3

54 singlet∆E (eV): 5.28Osc. strength : 3.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.7845 98a 0.2110 16.97
92a -5.7202 98a 0.2110 20.26
92a -5.7202 99a 0.2985 3.33
94a -4.7281 104a 0.8785 7.89
94a -4.7281 105a 1.0154 3.6
94a -4.7281 106a 1.0677 4.14
96a -4.7069 105a 1.0154 1.21
96a -4.7069 107a 1.0703 3.7
96a -4.7069 108a 1.2269 8.48
96a -4.7069 111a 1.4261 1.11

55 singlet∆E (eV): 5.31Osc. strength : 1.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -4.7159 100a 0.5616 2.3
95a -4.7159 102a 0.7642 3.8
95a -4.7159 105a 1.0154 32.01
95a -4.7159 106a 1.0677 1.39
95a -4.7159 107a 1.0703 3.35
95a -4.7159 109a 1.2651 9.78
95a -4.7159 110a 1.3559 4.85
95a -4.7159 112a 1.4555 16.31
95a -4.7159 113a 1.5945 1.27
95a -4.7159 114a 1.7208 2.45

56 singlet∆E (eV): 5.32Osc. strength : 6.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.7845 98a 0.2110 1.37
91a -5.7845 99a 0.2985 1.43
92a -5.7202 99a 0.2985 6.32
93a -5.4288 100a 0.5616 1.75
94a -4.7281 107a 1.0703 1.05
95a -4.7159 105a 1.0154 2.69
95a -4.7159 109a 1.2651 1.06
95a -4.7159 112a 1.4555 1.26
96a -4.7069 104a 0.8785 1.1
96a -4.7069 105a 1.0154 4.03

57 singlet∆E (eV): 5.33Osc. strength : 1.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.9401 99a 0.2985 1.47
90a -5.9053 98a 0.2110 2.45
90a -5.9053 99a 0.2985 33.35
90a -5.9053 101a 0.6103 3.62
91a -5.7845 98a 0.2110 1.13
91a -5.7845 99a 0.2985 1.66
91a -5.7845 100a 0.5616 2.54
91a -5.7845 102a 0.7642 1.09
92a -5.7202 100a 0.5616 6.06
93a -5.4288 100a 0.5616 1.49

58 singlet∆E (eV): 5.36Osc. strength : 1.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.9401 98a 0.2110 1.11
89a -5.9401 99a 0.2985 1.79
93a -5.4288 100a 0.5616 1.43
93a -5.4288 102a 0.7642 4.09
94a -4.7281 102a 0.7642 1.12
94a -4.7281 105a 1.0154 6.12
94a -4.7281 106a 1.0677 4.98
94a -4.7281 107a 1.0703 1.74
94a -4.7281 108a 1.2269 4.48
94a -4.7281 109a 1.2651 14.8

59 singlet∆E (eV): 5.37Osc. strength : 6.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.9401 99a 0.2985 1.06
90a -5.9053 98a 0.2110 3.69
90a -5.9053 99a 0.2985 18.42
90a -5.9053 100a 0.5616 1.36
90a -5.9053 101a 0.6103 2.81
91a -5.7845 99a 0.2985 3.99
92a -5.7202 100a 0.5616 1.57
93a -5.4288 100a 0.5616 1.12
93a -5.4288 103a 0.8144 1.25
96a -4.7069 105a 1.0154 3.87

60 singlet∆E (eV): 5.38Osc. strength : 1.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -5.9053 99a 0.2985 1.7
93a -5.4288 100a 0.5616 1.6
93a -5.4288 102a 0.7642 3.41
94a -4.7281 104a 0.8785 1.31
94a -4.7281 105a 1.0154 3.69
94a -4.7281 106a 1.0677 4.96
94a -4.7281 108a 1.2269 7.9
94a -4.7281 109a 1.2651 19.24
94a -4.7281 114a 1.7208 1.37
96a -4.7069 105a 1.0154 2.84

61 singlet∆E (eV): 5.41Osc. strength : 7.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.5030 98a 0.2110 2.2
85a -6.5030 116a 1.8733 1.11
89a -5.9401 98a 0.2110 52.75
89a -5.9401 103a 0.8144 1.06
90a -5.9053 98a 0.2110 20.76
91a -5.7845 98a 0.2110 2.81
96a -4.7069 111a 1.4261 2.18
97a -4.3902 115a 1.7450 1.39

62 singlet∆E (eV): 5.43Osc. strength : 9.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.9401 99a 0.2985 2.34
90a -5.9053 98a 0.2110 8.34
93a -5.4288 101a 0.6103 6.57
95a -4.7159 100a 0.5616 1.13
95a -4.7159 106a 1.0677 4.66
95a -4.7159 107a 1.0703 8.88
95a -4.7159 109a 1.2651 1.19
95a -4.7159 110a 1.3559 1.14
95a -4.7159 111a 1.4261 31.04
95a -4.7159 112a 1.4555 2.17

63 singlet∆E (eV): 5.44Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.2337 103a 0.8144 2.41
88a -6.1823 106a 1.0677 1.64
89a -5.9401 98a 0.2110 10.92
89a -5.9401 99a 0.2985 6.71
89a -5.9401 103a 0.8144 2.66
90a -5.9053 98a 0.2110 34.47
90a -5.9053 99a 0.2985 8.05
91a -5.7845 98a 0.2110 1.4
93a -5.4288 101a 0.6103 4.28
93a -5.4288 104a 0.8785 1.14

64 singlet∆E (eV): 5.44Osc. strength : 9.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.1823 103a 0.8144 1.84
89a -5.9401 98a 0.2110 2.29
89a -5.9401 99a 0.2985 13.54
90a -5.9053 98a 0.2110 1.68
91a -5.7845 99a 0.2985 1.12
93a -5.4288 101a 0.6103 13.14
95a -4.7159 106a 1.0677 4.88
95a -4.7159 107a 1.0703 7.84
95a -4.7159 110a 1.3559 8.76
95a -4.7159 111a 1.4261 5.14

65 singlet∆E (eV): 5.45Osc. strength : 1.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.2337 103a 0.8144 1.34
89a -5.9401 98a 0.2110 1.54
89a -5.9401 99a 0.2985 11.76
89a -5.9401 103a 0.8144 1.9
90a -5.9053 98a 0.2110 1.91
92a -5.7202 99a 0.2985 1.23
93a -5.4288 101a 0.6103 3.35
93a -5.4288 106a 1.0677 1.76
95a -4.7159 110a 1.3559 2.85
96a -4.7069 108a 1.2269 1.3

66 singlet∆E (eV): 5.47Osc. strength : 4.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.9401 99a 0.2985 1.22
90a -5.9053 98a 0.2110 3.38
90a -5.9053 99a 0.2985 1.21
91a -5.7845 99a 0.2985 16.67
92a -5.7202 99a 0.2985 3.95
93a -5.4288 100a 0.5616 32.52
93a -5.4288 102a 0.7642 4.49
93a -5.4288 103a 0.8144 6.28
93a -5.4288 104a 0.8785 1.65
95a -4.7159 110a 1.3559 3.89

67 singlet∆E (eV): 5.48Osc. strength : 9.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.7845 99a 0.2985 1.21
93a -5.4288 100a 0.5616 4.9
93a -5.4288 103a 0.8144 1.54
94a -4.7281 111a 1.4261 1.34
95a -4.7159 102a 0.7642 1.31
95a -4.7159 106a 1.0677 1.6
95a -4.7159 107a 1.0703 3.22
95a -4.7159 108a 1.2269 1.42
95a -4.7159 110a 1.3559 19.76
95a -4.7159 111a 1.4261 8.2

68 singlet∆E (eV): 5.48Osc. strength : 2.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.9401 99a 0.2985 29.83
90a -5.9053 99a 0.2985 1.17
91a -5.7845 99a 0.2985 6.21
93a -5.4288 100a 0.5616 2.29
93a -5.4288 101a 0.6103 23.24
93a -5.4288 103a 0.8144 1.72
94a -4.7281 111a 1.4261 2.59
94a -4.7281 112a 1.4555 1.39
94a -4.7281 113a 1.5945 1.44
94a -4.7281 117a 1.8869 1.39

69 singlet∆E (eV): 5.49Osc. strength : 1.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.2337 103a 0.8144 1.83
87a -6.2337 106a 1.0677 3.96
87a -6.2337 107a 1.0703 2.62
87a -6.2337 108a 1.2269 1.41
88a -6.1823 98a 0.2110 2.08
88a -6.1823 102a 0.7642 2.93
88a -6.1823 103a 0.8144 17.39
88a -6.1823 106a 1.0677 1.78
88a -6.1823 107a 1.0703 2.74
89a -5.9401 102a 0.7642 1.66

70 singlet∆E (eV): 5.49Osc. strength : 6.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.2337 103a 0.8144 1.57
88a -6.1823 106a 1.0677 1.2
89a -5.9401 98a 0.2110 1.53
89a -5.9401 103a 0.8144 2.82
90a -5.9053 98a 0.2110 3.55
90a -5.9053 99a 0.2985 1.56
91a -5.7845 99a 0.2985 2.94
92a -5.7202 99a 0.2985 1.94
93a -5.4288 100a 0.5616 10.4
93a -5.4288 101a 0.6103 4.84

71 singlet∆E (eV): 5.50Osc. strength : 2.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.2337 98a 0.2110 1.34
87a -6.2337 103a 0.8144 2.74
88a -6.1823 98a 0.2110 1.14
88a -6.1823 103a 0.8144 1.66
88a -6.1823 106a 1.0677 1.4
89a -5.9401 98a 0.2110 3.61
89a -5.9401 99a 0.2985 1.06
89a -5.9401 103a 0.8144 2.97
90a -5.9053 98a 0.2110 2.5
93a -5.4288 101a 0.6103 5.79

72 singlet∆E (eV): 5.50Osc. strength : 1.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.2337 103a 0.8144 2.36
88a -6.1823 106a 1.0677 1.29
89a -5.9401 98a 0.2110 2.61
89a -5.9401 103a 0.8144 2.93
90a -5.9053 98a 0.2110 1.41
93a -5.4288 101a 0.6103 1.14
94a -4.7281 105a 1.0154 1.85
94a -4.7281 108a 1.2269 1.09
94a -4.7281 111a 1.4261 3.28
94a -4.7281 112a 1.4555 4.38

73 singlet∆E (eV): 5.51Osc. strength : 7.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.2337 98a 0.2110 1.63
87a -6.2337 103a 0.8144 1.43
87a -6.2337 106a 1.0677 1.09
88a -6.1823 98a 0.2110 2.54
88a -6.1823 103a 0.8144 5.12
89a -5.9401 98a 0.2110 2.53
89a -5.9401 99a 0.2985 2.68
90a -5.9053 98a 0.2110 3.48
93a -5.4288 101a 0.6103 3.73
94a -4.7281 106a 1.0677 1.99

74 singlet∆E (eV): 5.52Osc. strength : 1.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.1823 103a 0.8144 2.54
89a -5.9401 98a 0.2110 1.77
89a -5.9401 99a 0.2985 1.37
94a -4.7281 105a 1.0154 1.33
94a -4.7281 108a 1.2269 1.07
94a -4.7281 109a 1.2651 1.56
94a -4.7281 110a 1.3559 6.08
94a -4.7281 111a 1.4261 1.98
94a -4.7281 113a 1.5945 3.47
95a -4.7159 109a 1.2651 1.07

75 singlet∆E (eV): 5.52Osc. strength : 2.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.2337 98a 0.2110 1.11
87a -6.2337 103a 0.8144 1.15
88a -6.1823 98a 0.2110 1.86
88a -6.1823 103a 0.8144 4.16
89a -5.9401 98a 0.2110 3.88
90a -5.9053 98a 0.2110 1.34
94a -4.7281 105a 1.0154 1.29
94a -4.7281 108a 1.2269 5.64
94a -4.7281 109a 1.2651 2.28
94a -4.7281 110a 1.3559 28.16

76 singlet∆E (eV): 5.55Osc. strength : 1.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.4288 102a 0.7642 1.59
94a -4.7281 110a 1.3559 1.13
95a -4.7159 105a 1.0154 1.62
95a -4.7159 106a 1.0677 1.14
95a -4.7159 107a 1.0703 1.85
95a -4.7159 108a 1.2269 13.27
95a -4.7159 109a 1.2651 21.37
95a -4.7159 110a 1.3559 17.97
95a -4.7159 111a 1.4261 1.67
95a -4.7159 112a 1.4555 14.75

77 singlet∆E (eV): 5.56Osc. strength : 2.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.1823 99a 0.2985 2.04
89a -5.9401 99a 0.2985 2.35
89a -5.9401 100a 0.5616 1.25
90a -5.9053 99a 0.2985 1.69
91a -5.7845 103a 0.8144 1.66
92a -5.7202 100a 0.5616 3.83
92a -5.7202 102a 0.7642 1.36
92a -5.7202 103a 0.8144 6.41
93a -5.4288 101a 0.6103 1.19
93a -5.4288 102a 0.7642 14.38

78 singlet∆E (eV): 5.57Osc. strength : 3.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.1823 99a 0.2985 1.67
92a -5.7202 100a 0.5616 1.49
92a -5.7202 103a 0.8144 2.19
93a -5.4288 101a 0.6103 6.09
93a -5.4288 102a 0.7642 15.87
93a -5.4288 103a 0.8144 8.81
93a -5.4288 106a 1.0677 2.4
95a -4.7159 111a 1.4261 2.13
95a -4.7159 112a 1.4555 1.52
96a -4.7069 108a 1.2269 2.79

79 singlet∆E (eV): 5.58Osc. strength : 4.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.1823 99a 0.2985 4.16
89a -5.9401 100a 0.5616 1.35
92a -5.7202 99a 0.2985 1.45
92a -5.7202 102a 0.7642 2.28
92a -5.7202 103a 0.8144 5.62
93a -5.4288 102a 0.7642 14.49
93a -5.4288 103a 0.8144 2.95
93a -5.4288 106a 1.0677 2.56
96a -4.7069 110a 1.3559 1.81
96a -4.7069 111a 1.4261 2.94

80 singlet∆E (eV): 5.58Osc. strength : 3.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.2337 99a 0.2985 3.48
88a -6.1823 99a 0.2985 2.61
89a -5.9401 100a 0.5616 2.43
90a -5.9053 103a 0.8144 1.45
92a -5.7202 99a 0.2985 2.01
92a -5.7202 100a 0.5616 5.55
92a -5.7202 102a 0.7642 1.2
92a -5.7202 106a 1.0677 1.47
93a -5.4288 100a 0.5616 1.53
93a -5.4288 102a 0.7642 9.82

81 singlet∆E (eV): 5.62Osc. strength : 1.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.2337 99a 0.2985 2.02
88a -6.1823 99a 0.2985 2.36
92a -5.7202 100a 0.5616 4.12
93a -5.4288 106a 1.0677 1.36
94a -4.7281 108a 1.2269 1.72
94a -4.7281 111a 1.4261 22.62
94a -4.7281 112a 1.4555 24.06
94a -4.7281 113a 1.5945 7.1
94a -4.7281 114a 1.7208 8.83
94a -4.7281 115a 1.7450 1.62

82 singlet∆E (eV): 5.62Osc. strength : 9.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.2337 99a 0.2985 4.48
88a -6.1823 99a 0.2985 2.65
89a -5.9401 101a 0.6103 1.84
90a -5.9053 99a 0.2985 1.33
90a -5.9053 103a 0.8144 2.64
92a -5.7202 100a 0.5616 16.6
92a -5.7202 103a 0.8144 4.69
93a -5.4288 103a 0.8144 1.85
93a -5.4288 104a 0.8785 6.45
93a -5.4288 106a 1.0677 5.39

83 singlet∆E (eV): 5.64Osc. strength : 5.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.1823 99a 0.2985 1.62
92a -5.7202 100a 0.5616 1.59
92a -5.7202 103a 0.8144 1.99
93a -5.4288 104a 0.8785 1.04
93a -5.4288 105a 1.0154 1.24
93a -5.4288 106a 1.0677 1.7
95a -4.7159 105a 1.0154 2.36
95a -4.7159 108a 1.2269 7.92
95a -4.7159 109a 1.2651 2.88
95a -4.7159 113a 1.5945 38.63

84 singlet∆E (eV): 5.65Osc. strength : 1.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.1823 99a 0.2985 2.72
91a -5.7845 100a 0.5616 3.89
91a -5.7845 101a 0.6103 2.48
91a -5.7845 103a 0.8144 2.23
92a -5.7202 100a 0.5616 3.91
92a -5.7202 101a 0.6103 2.44
92a -5.7202 106a 1.0677 1.01
93a -5.4288 103a 0.8144 3.5
93a -5.4288 104a 0.8785 4.07
93a -5.4288 105a 1.0154 1.44

85 singlet∆E (eV): 5.66Osc. strength : 6.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.1823 99a 0.2985 1.38
91a -5.7845 100a 0.5616 7.97
91a -5.7845 101a 0.6103 5.34
91a -5.7845 103a 0.8144 1.6
92a -5.7202 100a 0.5616 10.29
92a -5.7202 101a 0.6103 3.4
92a -5.7202 102a 0.7642 1.2
93a -5.4288 104a 0.8785 1.97
93a -5.4288 105a 1.0154 8.32
93a -5.4288 106a 1.0677 1.51

86 singlet∆E (eV): 5.68Osc. strength : 2.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.2337 99a 0.2985 3.1
88a -6.1823 99a 0.2985 3.54
89a -5.9401 100a 0.5616 4.86
91a -5.7845 100a 0.5616 1.44
92a -5.7202 101a 0.6103 3.06
92a -5.7202 102a 0.7642 4.02
92a -5.7202 106a 1.0677 1
93a -5.4288 104a 0.8785 3.23
93a -5.4288 106a 1.0677 1.03
94a -4.7281 110a 1.3559 1.17

87 singlet∆E (eV): 5.68Osc. strength : 7.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.2337 99a 0.2985 1.87
87a -6.2337 100a 0.5616 1.59
88a -6.1823 99a 0.2985 23.29
89a -5.9401 100a 0.5616 9.06
90a -5.9053 100a 0.5616 1.05
90a -5.9053 101a 0.6103 1.13
91a -5.7845 100a 0.5616 1.58
92a -5.7202 100a 0.5616 1.53
92a -5.7202 101a 0.6103 5.86
92a -5.7202 102a 0.7642 2.77

88 singlet∆E (eV): 5.69Osc. strength : 3.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.2337 98a 0.2110 1.36
87a -6.2337 99a 0.2985 16.42
88a -6.1823 100a 0.5616 3.69
89a -5.9401 100a 0.5616 1.52
89a -5.9401 104a 0.8785 1.9
91a -5.7845 100a 0.5616 5.49
91a -5.7845 101a 0.6103 1.15
91a -5.7845 104a 0.8785 2.47
92a -5.7202 101a 0.6103 1.86
92a -5.7202 102a 0.7642 1.16

89 singlet∆E (eV): 5.70Osc. strength : 3.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.2337 100a 0.5616 2.36
88a -6.1823 99a 0.2985 3.55
89a -5.9401 99a 0.2985 1.67
89a -5.9401 100a 0.5616 2.81
89a -5.9401 101a 0.6103 4.37
89a -5.9401 104a 0.8785 4.14
90a -5.9053 100a 0.5616 5.86
90a -5.9053 103a 0.8144 1.84
90a -5.9053 104a 0.8785 1.58
91a -5.7845 100a 0.5616 12.91

90 singlet∆E (eV): 5.72Osc. strength : 3.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -5.9053 99a 0.2985 3.45
90a -5.9053 103a 0.8144 1.08
91a -5.7845 100a 0.5616 7.77
91a -5.7845 101a 0.6103 4.23
92a -5.7202 101a 0.6103 18.61
92a -5.7202 102a 0.7642 2.31
92a -5.7202 103a 0.8144 4.6
92a -5.7202 104a 0.8785 1.18
92a -5.7202 106a 1.0677 2.5
93a -5.4288 104a 0.8785 2.77

91 singlet∆E (eV): 5.73Osc. strength : 1.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.1823 99a 0.2985 1.41
91a -5.7845 100a 0.5616 1.62
91a -5.7845 101a 0.6103 1.81
91a -5.7845 102a 0.7642 2.07
92a -5.7202 101a 0.6103 5.33
92a -5.7202 102a 0.7642 1.41
92a -5.7202 103a 0.8144 1.19
93a -5.4288 104a 0.8785 2.02
93a -5.4288 105a 1.0154 1.05
93a -5.4288 107a 1.0703 2.05

92 singlet∆E (eV): 5.73Osc. strength : 8.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.2337 98a 0.2110 1.24
87a -6.2337 99a 0.2985 1.44
88a -6.1823 99a 0.2985 1.53
90a -5.9053 103a 0.8144 1.4
91a -5.7845 100a 0.5616 13.24
91a -5.7845 101a 0.6103 1.44
92a -5.7202 100a 0.5616 1.32
92a -5.7202 101a 0.6103 1.54
92a -5.7202 102a 0.7642 20.59
93a -5.4288 106a 1.0677 5.32

93 singlet∆E (eV): 5.74Osc. strength : 1.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.2337 98a 0.2110 1.47
88a -6.1823 98a 0.2110 1.08
89a -5.9401 100a 0.5616 1.71
91a -5.7845 102a 0.7642 4.87
91a -5.7845 103a 0.8144 4.89
92a -5.7202 101a 0.6103 12.21
92a -5.7202 102a 0.7642 12.55
92a -5.7202 104a 0.8785 2.22
92a -5.7202 105a 1.0154 1.48
93a -5.4288 105a 1.0154 6.64

94 singlet∆E (eV): 5.75Osc. strength : 1.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.1823 98a 0.2110 4.23
89a -5.9401 99a 0.2985 1.75
89a -5.9401 100a 0.5616 8.41
90a -5.9053 100a 0.5616 2.31
90a -5.9053 103a 0.8144 9.89
92a -5.7202 100a 0.5616 1.7
92a -5.7202 101a 0.6103 6.34
92a -5.7202 103a 0.8144 2.05
92a -5.7202 104a 0.8785 6.88
92a -5.7202 106a 1.0677 3.86

95 singlet∆E (eV): 5.76Osc. strength : 5.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.2337 98a 0.2110 4.29
88a -6.1823 98a 0.2110 12.11
89a -5.9401 100a 0.5616 1.07
89a -5.9401 101a 0.6103 2.78
89a -5.9401 103a 0.8144 1.4
90a -5.9053 101a 0.6103 3
90a -5.9053 103a 0.8144 1.46
91a -5.7845 101a 0.6103 1.53
91a -5.7845 102a 0.7642 22.34
91a -5.7845 105a 1.0154 1.47

96 singlet∆E (eV): 5.76Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.2337 99a 0.2985 3.36
88a -6.1823 98a 0.2110 5.05
89a -5.9401 100a 0.5616 2.32
91a -5.7845 101a 0.6103 9.69
91a -5.7845 102a 0.7642 1.26
91a -5.7845 103a 0.8144 16.31
91a -5.7845 104a 0.8785 2.94
92a -5.7202 100a 0.5616 3.47
92a -5.7202 101a 0.6103 2.01
92a -5.7202 102a 0.7642 1.35

97 singlet∆E (eV): 5.77Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.2337 98a 0.2110 16.53
87a -6.2337 99a 0.2985 1.83
88a -6.1823 98a 0.2110 9.44
88a -6.1823 103a 0.8144 1.84
89a -5.9401 103a 0.8144 1.09
89a -5.9401 104a 0.8785 2.47
89a -5.9401 108a 1.2269 1.34
90a -5.9053 100a 0.5616 1.32
91a -5.7845 100a 0.5616 1.39
91a -5.7845 101a 0.6103 3.65

98 singlet∆E (eV): 5.77Osc. strength : 8.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.2337 98a 0.2110 1.86
87a -6.2337 99a 0.2985 2.58
88a -6.1823 98a 0.2110 25.13
88a -6.1823 99a 0.2985 1.96
88a -6.1823 103a 0.8144 1.17
89a -5.9401 101a 0.6103 5.55
90a -5.9053 99a 0.2985 3
90a -5.9053 101a 0.6103 3.32
91a -5.7845 100a 0.5616 4.35
91a -5.7845 101a 0.6103 3.39

99 singlet∆E (eV): 5.79Osc. strength : 5.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.5030 98a 0.2110 2.82
87a -6.2337 98a 0.2110 36.16
87a -6.2337 99a 0.2985 3.53
88a -6.1823 98a 0.2110 17.23
88a -6.1823 99a 0.2985 1.02
89a -5.9401 103a 0.8144 2.09
90a -5.9053 99a 0.2985 1.03
91a -5.7845 100a 0.5616 1.95
92a -5.7202 101a 0.6103 2.17
92a -5.7202 103a 0.8144 3.26

100 singlet∆E (eV): 5.80Osc. strength : 3.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.1823 98a 0.2110 1.26
91a -5.7845 102a 0.7642 1.66
92a -5.7202 102a 0.7642 2.01
95a -4.7159 105a 1.0154 1.4
95a -4.7159 112a 1.4555 1.67
95a -4.7159 113a 1.5945 7.84
95a -4.7159 114a 1.7208 2.51
95a -4.7159 115a 1.7450 33.3
95a -4.7159 117a 1.8869 1.73
95a -4.7159 118a 2.0150 6.93

101 singlet∆E (eV): 5.80Osc. strength : 1.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -5.9053 101a 0.6103 1.66
90a -5.9053 102a 0.7642 1.42
90a -5.9053 103a 0.8144 1.03
91a -5.7845 99a 0.2985 1.22
91a -5.7845 100a 0.5616 1.34
91a -5.7845 101a 0.6103 13.49
92a -5.7202 101a 0.6103 2.15
92a -5.7202 102a 0.7642 3.78
92a -5.7202 103a 0.8144 8.2
93a -5.4288 104a 0.8785 6.68

102 singlet∆E (eV): 5.81Osc. strength : 1.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.2337 98a 0.2110 2.72
87a -6.2337 99a 0.2985 3.79
88a -6.1823 98a 0.2110 1.5
90a -5.9053 100a 0.5616 7.23
90a -5.9053 101a 0.6103 4.04
91a -5.7845 101a 0.6103 3.61
91a -5.7845 102a 0.7642 3.4
92a -5.7202 100a 0.5616 2.32
92a -5.7202 101a 0.6103 4.9
92a -5.7202 103a 0.8144 4.81

103 singlet∆E (eV): 5.82Osc. strength : 1.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.4318 98a 0.2110 1.65
87a -6.2337 98a 0.2110 5.94
87a -6.2337 103a 0.8144 2.45
88a -6.1823 98a 0.2110 1.3
90a -5.9053 101a 0.6103 2.14
91a -5.7845 101a 0.6103 1.95
92a -5.7202 103a 0.8144 3.4
93a -5.4288 105a 1.0154 1.34
93a -5.4288 106a 1.0677 5.29
93a -5.4288 107a 1.0703 1.03

104 singlet∆E (eV): 5.82Osc. strength : 1.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.2337 103a 0.8144 2.4
88a -6.1823 99a 0.2985 2.45
89a -5.9401 100a 0.5616 1.25
89a -5.9401 102a 0.7642 1.01
89a -5.9401 103a 0.8144 1.26
91a -5.7845 100a 0.5616 3.68
91a -5.7845 101a 0.6103 4.87
92a -5.7202 102a 0.7642 1.65
92a -5.7202 103a 0.8144 6.72
92a -5.7202 106a 1.0677 3.2

105 singlet∆E (eV): 5.85Osc. strength : 3.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.4318 98a 0.2110 1.62
86a -6.4318 99a 0.2985 1.8
87a -6.2337 99a 0.2985 5.67
88a -6.1823 100a 0.5616 1.38
88a -6.1823 110a 1.3559 1.08
89a -5.9401 100a 0.5616 1.5
89a -5.9401 101a 0.6103 9.98
89a -5.9401 106a 1.0677 4.3
89a -5.9401 108a 1.2269 1.22
90a -5.9053 100a 0.5616 4.36

106 singlet∆E (eV): 5.85Osc. strength : 1.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.4318 98a 0.2110 2.13
86a -6.4318 99a 0.2985 2.1
88a -6.1823 106a 1.0677 1.31
89a -5.9401 102a 0.7642 6.13
89a -5.9401 103a 0.8144 1.76
89a -5.9401 106a 1.0677 1.63
89a -5.9401 109a 1.2651 1.58
90a -5.9053 102a 0.7642 10.55
91a -5.7845 101a 0.6103 4.82
91a -5.7845 103a 0.8144 1.84

107 singlet∆E (eV): 5.86Osc. strength : 2.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.4318 98a 0.2110 1.59
86a -6.4318 103a 0.8144 1.13
87a -6.2337 98a 0.2110 2.01
88a -6.1823 99a 0.2985 1.29
88a -6.1823 110a 1.3559 1.45
89a -5.9401 100a 0.5616 2.24
89a -5.9401 101a 0.6103 4.41
89a -5.9401 104a 0.8785 2.12
89a -5.9401 106a 1.0677 3.96
89a -5.9401 108a 1.2269 2.64

108 singlet∆E (eV): 5.87Osc. strength : 1.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.4318 98a 0.2110 3.83
87a -6.2337 99a 0.2985 4.2
88a -6.1823 99a 0.2985 2.8
89a -5.9401 102a 0.7642 1.03
89a -5.9401 103a 0.8144 1.19
89a -5.9401 106a 1.0677 1.97
90a -5.9053 99a 0.2985 4.36
90a -5.9053 100a 0.5616 21.16
90a -5.9053 101a 0.6103 8.47
90a -5.9053 102a 0.7642 4.68

109 singlet∆E (eV): 5.88Osc. strength : 3.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.4318 98a 0.2110 13.26
87a -6.2337 98a 0.2110 1.31
89a -5.9401 101a 0.6103 1.5
89a -5.9401 102a 0.7642 1.5
90a -5.9053 100a 0.5616 3.14
90a -5.9053 101a 0.6103 3.59
90a -5.9053 102a 0.7642 7
91a -5.7845 101a 0.6103 1.58
91a -5.7845 102a 0.7642 4.3
92a -5.7202 102a 0.7642 1.79

110 singlet∆E (eV): 5.88Osc. strength : 5.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7876 98a 0.2110 1.85
86a -6.4318 98a 0.2110 30.05
86a -6.4318 103a 0.8144 1.15
90a -5.9053 101a 0.6103 2.48
90a -5.9053 102a 0.7642 1.22
91a -5.7845 100a 0.5616 1.45
91a -5.7845 103a 0.8144 3.9
92a -5.7202 102a 0.7642 1.95
92a -5.7202 103a 0.8144 2.63
93a -5.4288 105a 1.0154 1.07

111 singlet∆E (eV): 5.88Osc. strength : 3.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.4318 98a 0.2110 3.45
86a -6.4318 103a 0.8144 2.03
87a -6.2337 98a 0.2110 1.98
87a -6.2337 103a 0.8144 1.14
88a -6.1823 98a 0.2110 1.26
88a -6.1823 106a 1.0677 2.22
89a -5.9401 101a 0.6103 2.9
89a -5.9401 102a 0.7642 1.17
89a -5.9401 103a 0.8144 2.19
89a -5.9401 108a 1.2269 1.24

112 singlet∆E (eV): 5.89Osc. strength : 4.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.5030 99a 0.2985 1.97
86a -6.4318 98a 0.2110 14.29
86a -6.4318 99a 0.2985 3.56
86a -6.4318 103a 0.8144 1.95
89a -5.9401 100a 0.5616 1.36
89a -5.9401 101a 0.6103 4.39
89a -5.9401 102a 0.7642 3.23
90a -5.9053 100a 0.5616 1.08
90a -5.9053 102a 0.7642 8.86
91a -5.7845 103a 0.8144 10.36

113 singlet∆E (eV): 5.90Osc. strength : 4.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.4318 99a 0.2985 1.22
87a -6.2337 99a 0.2985 1.69
88a -6.1823 99a 0.2985 1.9
88a -6.1823 106a 1.0677 1.39
88a -6.1823 108a 1.2269 1.14
89a -5.9401 100a 0.5616 7.86
89a -5.9401 101a 0.6103 1.31
90a -5.9053 100a 0.5616 8.91
90a -5.9053 101a 0.6103 11.83
90a -5.9053 102a 0.7642 2.12

114 singlet∆E (eV): 5.90Osc. strength : 3.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7876 98a 0.2110 1.09
86a -6.4318 98a 0.2110 1.14
86a -6.4318 99a 0.2985 3.96
87a -6.2337 109a 1.2651 1.17
88a -6.1823 106a 1.0677 1.2
88a -6.1823 108a 1.2269 1.08
88a -6.1823 109a 1.2651 2.72
89a -5.9401 102a 0.7642 3.83
89a -5.9401 106a 1.0677 4.47
89a -5.9401 108a 1.2269 1.84

115 singlet∆E (eV): 5.92Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.4318 99a 0.2985 5.2
87a -6.2337 101a 0.6103 2
87a -6.2337 106a 1.0677 1.76
87a -6.2337 110a 1.3559 1.32
88a -6.1823 99a 0.2985 1.1
88a -6.1823 106a 1.0677 1.36
88a -6.1823 110a 1.3559 2.43
89a -5.9401 100a 0.5616 6.06
89a -5.9401 101a 0.6103 6.48
89a -5.9401 106a 1.0677 2.88

116 singlet∆E (eV): 5.92Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.4318 98a 0.2110 1.42
86a -6.4318 99a 0.2985 2.76
89a -5.9401 100a 0.5616 1.4
89a -5.9401 102a 0.7642 6.08
90a -5.9053 101a 0.6103 2.55
90a -5.9053 102a 0.7642 3.28
90a -5.9053 103a 0.8144 1.8
91a -5.7845 100a 0.5616 1.2
91a -5.7845 102a 0.7642 3.39
91a -5.7845 104a 0.8785 1.02

117 singlet∆E (eV): 5.93Osc. strength : 1.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.5030 99a 0.2985 1.51
86a -6.4318 98a 0.2110 2.09
87a -6.2337 98a 0.2110 1.54
87a -6.2337 106a 1.0677 1.04
87a -6.2337 109a 1.2651 5.21
87a -6.2337 112a 1.4555 1.39
88a -6.1823 98a 0.2110 2.36
88a -6.1823 101a 0.6103 1.45
88a -6.1823 106a 1.0677 7.66
88a -6.1823 108a 1.2269 4.72

118 singlet∆E (eV): 5.93Osc. strength : 4.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.4318 98a 0.2110 3.58
86a -6.4318 99a 0.2985 11.31
89a -5.9401 102a 0.7642 4.14
89a -5.9401 103a 0.8144 3.16
90a -5.9053 100a 0.5616 1.79
90a -5.9053 102a 0.7642 1.83
91a -5.7845 103a 0.8144 7.12
92a -5.7202 103a 0.8144 1.52
92a -5.7202 104a 0.8785 1.54
93a -5.4288 105a 1.0154 1.29

119 singlet∆E (eV): 5.94Osc. strength : 1.20E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.5030 99a 0.2985 6.64
86a -6.4318 98a 0.2110 1.09
86a -6.4318 99a 0.2985 14.26
86a -6.4318 110a 1.3559 1.13
89a -5.9401 101a 0.6103 1.15
90a -5.9053 100a 0.5616 1.03
90a -5.9053 102a 0.7642 3.98
90a -5.9053 103a 0.8144 2.96
91a -5.7845 106a 1.0677 1.58
92a -5.7202 106a 1.0677 9.51

120 singlet∆E (eV): 5.95Osc. strength : 1.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.9401 102a 0.7642 1.35
90a -5.9053 101a 0.6103 1.42
91a -5.7845 102a 0.7642 3.32
93a -5.4288 105a 1.0154 2.46
93a -5.4288 107a 1.0703 1.01
93a -5.4288 108a 1.2269 3.69
93a -5.4288 109a 1.2651 1.81
94a -4.7281 111a 1.4261 2.47
94a -4.7281 113a 1.5945 1.03
94a -4.7281 117a 1.8869 10.13

121 singlet∆E (eV): 5.95Osc. strength : 5.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.2337 106a 1.0677 1.04
87a -6.2337 108a 1.2269 1.23
87a -6.2337 109a 1.2651 2.4
88a -6.1823 99a 0.2985 2.2
88a -6.1823 108a 1.2269 1.1
88a -6.1823 109a 1.2651 2.03
89a -5.9401 100a 0.5616 4.99
89a -5.9401 101a 0.6103 1.87
89a -5.9401 102a 0.7642 1.55
89a -5.9401 103a 0.8144 4.14

122 singlet∆E (eV): 5.97Osc. strength : 1.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.5030 99a 0.2985 2.11
86a -6.4318 99a 0.2985 2.09
90a -5.9053 102a 0.7642 3.34
90a -5.9053 103a 0.8144 1.13
94a -4.7281 111a 1.4261 1.9
94a -4.7281 114a 1.7208 1.23
94a -4.7281 117a 1.8869 25.51
94a -4.7281 122a 2.4497 1.07
96a -4.7069 115a 1.7450 17.81
96a -4.7069 118a 2.0150 4

123 singlet∆E (eV): 5.98Osc. strength : 1.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.5030 99a 0.2985 7.92
85a -6.5030 101a 0.6103 1.44
86a -6.4318 103a 0.8144 1.13
89a -5.9401 101a 0.6103 3.77
89a -5.9401 103a 0.8144 2.76
91a -5.7845 104a 0.8785 1.95
92a -5.7202 106a 1.0677 1.15
95a -4.7159 112a 1.4555 2.5
95a -4.7159 113a 1.5945 4.01
95a -4.7159 114a 1.7208 17.91

124 singlet∆E (eV): 5.99Osc. strength : 1.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.5030 99a 0.2985 23.5
85a -6.5030 101a 0.6103 3.91
89a -5.9401 101a 0.6103 6.63
90a -5.9053 101a 0.6103 1.36
90a -5.9053 103a 0.8144 1.1
92a -5.7202 104a 0.8785 1.69
93a -5.4288 108a 1.2269 2.03
95a -4.7159 112a 1.4555 1.59
95a -4.7159 113a 1.5945 3.85
95a -4.7159 114a 1.7208 16.56

125 singlet∆E (eV): 6.00Osc. strength : 3.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.4318 98a 0.2110 2.57
86a -6.4318 103a 0.8144 4.92
86a -6.4318 107a 1.0703 1.14
86a -6.4318 108a 1.2269 1.31
87a -6.2337 106a 1.0677 1.93
89a -5.9401 102a 0.7642 2.72
89a -5.9401 103a 0.8144 1.54
89a -5.9401 106a 1.0677 2.83
89a -5.9401 109a 1.2651 4
89a -5.9401 112a 1.4555 1.11

126 singlet∆E (eV): 6.00Osc. strength : 5.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.4318 102a 0.7642 1.51
86a -6.4318 103a 0.8144 2.24
87a -6.2337 99a 0.2985 2.82
87a -6.2337 103a 0.8144 1.02
89a -5.9401 100a 0.5616 6.14
89a -5.9401 101a 0.6103 7.05
89a -5.9401 102a 0.7642 2.26
89a -5.9401 103a 0.8144 5.4
89a -5.9401 106a 1.0677 2.1
90a -5.9053 101a 0.6103 3.33

127 singlet∆E (eV): 6.01Osc. strength : 3.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.5030 99a 0.2985 6.83
86a -6.4318 99a 0.2985 2.54
89a -5.9401 100a 0.5616 3.06
89a -5.9401 101a 0.6103 1.21
90a -5.9053 101a 0.6103 2.01
91a -5.7845 101a 0.6103 3.11
91a -5.7845 104a 0.8785 8.98
91a -5.7845 105a 1.0154 1.78
92a -5.7202 101a 0.6103 1.72
92a -5.7202 104a 0.8785 4.8

128 singlet∆E (eV): 6.02Osc. strength : 2.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7876 99a 0.2985 1.03
85a -6.5030 98a 0.2110 1.64
86a -6.4318 99a 0.2985 8.1
89a -5.9401 102a 0.7642 5.12
89a -5.9401 104a 0.8785 3.94
90a -5.9053 103a 0.8144 1.15
90a -5.9053 106a 1.0677 1.08
90a -5.9053 107a 1.0703 1.32
91a -5.7845 104a 0.8785 3.03
92a -5.7202 104a 0.8785 3.24

129 singlet∆E (eV): 6.03Osc. strength : 1.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.5030 99a 0.2985 7.64
85a -6.5030 101a 0.6103 1.42
87a -6.2337 106a 1.0677 1.42
89a -5.9401 102a 0.7642 2.14
89a -5.9401 103a 0.8144 5.75
91a -5.7845 100a 0.5616 1.34
91a -5.7845 101a 0.6103 3.08
91a -5.7845 104a 0.8785 3.02
92a -5.7202 105a 1.0154 1.13
92a -5.7202 106a 1.0677 3.83

130 singlet∆E (eV): 6.04Osc. strength : 3.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.5030 98a 0.2110 1.42
85a -6.5030 100a 0.5616 1.2
86a -6.4318 106a 1.0677 1.15
89a -5.9401 103a 0.8144 1.25
89a -5.9401 104a 0.8785 1.09
91a -5.7845 102a 0.7642 3.35
91a -5.7845 104a 0.8785 8.78
91a -5.7845 106a 1.0677 2.48
91a -5.7845 107a 1.0703 2.75
92a -5.7202 106a 1.0677 3.58

131 singlet∆E (eV): 6.04Osc. strength : 4.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.5030 98a 0.2110 1.67
86a -6.4318 103a 0.8144 1.17
88a -6.1823 102a 0.7642 1.29
89a -5.9401 102a 0.7642 4.73
89a -5.9401 103a 0.8144 1.88
89a -5.9401 104a 0.8785 1.29
90a -5.9053 103a 0.8144 4.79
90a -5.9053 106a 1.0677 1.67
91a -5.7845 104a 0.8785 5.57
91a -5.7845 106a 1.0677 3.03

132 singlet∆E (eV): 6.05Osc. strength : 1.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.9401 102a 0.7642 1.43
91a -5.7845 106a 1.0677 2.59
92a -5.7202 105a 1.0154 1.63
93a -5.4288 108a 1.2269 1.4
93a -5.4288 109a 1.2651 8.53
95a -4.7159 110a 1.3559 1.07
95a -4.7159 112a 1.4555 2.12
95a -4.7159 113a 1.5945 4.47
95a -4.7159 114a 1.7208 2.98
95a -4.7159 115a 1.7450 11.6

133 singlet∆E (eV): 6.05Osc. strength : 9.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.5030 98a 0.2110 3.08
86a -6.4318 99a 0.2985 2.29
86a -6.4318 103a 0.8144 1.85
86a -6.4318 106a 1.0677 1.1
86a -6.4318 108a 1.2269 1.16
86a -6.4318 110a 1.3559 1.21
91a -5.7845 104a 0.8785 1.88
91a -5.7845 106a 1.0677 5.01
91a -5.7845 108a 1.2269 1.02
93a -5.4288 109a 1.2651 11.82

134 singlet∆E (eV): 6.07Osc. strength : 1.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7876 98a 0.2110 1.8
85a -6.5030 98a 0.2110 4.46
91a -5.7845 104a 0.8785 4.1
92a -5.7202 104a 0.8785 1.45
92a -5.7202 106a 1.0677 1.08
94a -4.7281 116a 1.8733 35.74
94a -4.7281 117a 1.8869 2.85
95a -4.7159 116a 1.8733 1.37
96a -4.7069 114a 1.7208 3.71
96a -4.7069 116a 1.8733 1.72

135 singlet∆E (eV): 6.08Osc. strength : 2.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7876 98a 0.2110 1.13
91a -5.7845 104a 0.8785 2.68
92a -5.7202 104a 0.8785 1.38
92a -5.7202 106a 1.0677 1.76
94a -4.7281 114a 1.7208 1.53
94a -4.7281 116a 1.8733 46.05
96a -4.7069 114a 1.7208 2.33
96a -4.7069 117a 1.8869 7.82
97a -4.3902 119a 2.1583 2.36
97a -4.3902 120a 2.2347 11.34

136 singlet∆E (eV): 6.08Osc. strength : 7.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.5030 98a 0.2110 3.7
86a -6.4318 99a 0.2985 4.85
87a -6.2337 100a 0.5616 1.6
88a -6.1823 99a 0.2985 2.48
88a -6.1823 102a 0.7642 1.08
89a -5.9401 100a 0.5616 2.57
89a -5.9401 104a 0.8785 4.84
91a -5.7845 104a 0.8785 2.83
91a -5.7845 105a 1.0154 1.08
93a -5.4288 107a 1.0703 1.57

137 singlet∆E (eV): 6.09Osc. strength : 9.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.4318 99a 0.2985 1.91
88a -6.1823 99a 0.2985 1.42
89a -5.9401 100a 0.5616 3.18
89a -5.9401 102a 0.7642 3.91
89a -5.9401 104a 0.8785 15.9
89a -5.9401 107a 1.0703 1.78
90a -5.9053 100a 0.5616 2.2
90a -5.9053 104a 0.8785 1.63
90a -5.9053 106a 1.0677 1.33
90a -5.9053 108a 1.2269 1.36

138 singlet∆E (eV): 6.10Osc. strength : 6.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7876 98a 0.2110 5.26
85a -6.5030 98a 0.2110 5.34
86a -6.4318 99a 0.2985 1.1
87a -6.2337 100a 0.5616 1.08
89a -5.9401 103a 0.8144 1.44
91a -5.7845 106a 1.0677 6.78
91a -5.7845 107a 1.0703 1.89
92a -5.7202 105a 1.0154 6.37
92a -5.7202 106a 1.0677 3.39
92a -5.7202 107a 1.0703 3.77

139 singlet∆E (eV): 6.11Osc. strength : 4.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7876 98a 0.2110 23.76
85a -6.5030 98a 0.2110 17.08
86a -6.4318 98a 0.2110 2.6
86a -6.4318 99a 0.2985 1.99
87a -6.2337 100a 0.5616 1.43
87a -6.2337 101a 0.6103 1.87
88a -6.1823 99a 0.2985 1.74
89a -5.9401 100a 0.5616 1.69
89a -5.9401 102a 0.7642 1.27
89a -5.9401 103a 0.8144 1.08

140 singlet∆E (eV): 6.12Osc. strength : 4.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7876 98a 0.2110 10.52
85a -6.5030 98a 0.2110 3.52
86a -6.4318 103a 0.8144 1.45
87a -6.2337 101a 0.6103 3.66
87a -6.2337 102a 0.7642 2.88
88a -6.1823 100a 0.5616 1.14
88a -6.1823 101a 0.6103 2.11
89a -5.9401 102a 0.7642 1.77
90a -5.9053 102a 0.7642 1.21
90a -5.9053 104a 0.8785 1.25

141 singlet∆E (eV): 6.12Osc. strength : 4.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.5030 100a 0.5616 3.07
85a -6.5030 101a 0.6103 1.07
85a -6.5030 104a 0.8785 2.39
87a -6.2337 99a 0.2985 2.62
87a -6.2337 102a 0.7642 1.56
88a -6.1823 100a 0.5616 8.83
89a -5.9401 102a 0.7642 2.12
90a -5.9053 100a 0.5616 1.34
90a -5.9053 103a 0.8144 1.22
91a -5.7845 105a 1.0154 1.12

142 singlet∆E (eV): 6.12Osc. strength : 1.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.5030 98a 0.2110 1.08
88a -6.1823 100a 0.5616 5.24
89a -5.9401 103a 0.8144 1.11
89a -5.9401 107a 1.0703 1.45
91a -5.7845 103a 0.8144 1.11
91a -5.7845 106a 1.0677 1.13
92a -5.7202 105a 1.0154 12.24
93a -5.4288 110a 1.3559 9.38
93a -5.4288 112a 1.4555 5.3
93a -5.4288 117a 1.8869 1.07

143 singlet∆E (eV): 6.13Osc. strength : 2.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.5030 98a 0.2110 2.06
85a -6.5030 99a 0.2985 1.12
86a -6.4318 106a 1.0677 2.42
86a -6.4318 110a 1.3559 1.16
87a -6.2337 99a 0.2985 5.21
87a -6.2337 100a 0.5616 1.05
88a -6.1823 100a 0.5616 18.94
88a -6.1823 101a 0.6103 3.63
89a -5.9401 103a 0.8144 1.77
89a -5.9401 105a 1.0154 1.45

144 singlet∆E (eV): 6.14Osc. strength : 1.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.5030 100a 0.5616 1.89
85a -6.5030 104a 0.8785 1.69
86a -6.4318 99a 0.2985 1.17
87a -6.2337 99a 0.2985 1.56
88a -6.1823 100a 0.5616 4.64
89a -5.9401 102a 0.7642 1.6
89a -5.9401 104a 0.8785 1.17
89a -5.9401 106a 1.0677 1.09
90a -5.9053 101a 0.6103 1.2
90a -5.9053 104a 0.8785 1.85

145 singlet∆E (eV): 6.14Osc. strength : 1.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7876 98a 0.2110 1.51
85a -6.5030 98a 0.2110 3.69
85a -6.5030 100a 0.5616 1.07
87a -6.2337 102a 0.7642 1.24
88a -6.1823 101a 0.6103 1.48
89a -5.9401 106a 1.0677 1.25
90a -5.9053 104a 0.8785 3.41
91a -5.7845 104a 0.8785 3.97
91a -5.7845 107a 1.0703 1.73
92a -5.7202 105a 1.0154 2.64

146 singlet∆E (eV): 6.15Osc. strength : 3.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7876 98a 0.2110 1.18
85a -6.5030 100a 0.5616 2.14
88a -6.1823 100a 0.5616 1.5
89a -5.9401 103a 0.8144 1.65
90a -5.9053 102a 0.7642 2.26
90a -5.9053 104a 0.8785 1.18
91a -5.7845 102a 0.7642 1.57
91a -5.7845 104a 0.8785 1.25
91a -5.7845 105a 1.0154 5.02
91a -5.7845 108a 1.2269 2.24

147 singlet∆E (eV): 6.16Osc. strength : 8.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.5030 98a 0.2110 2.12
85a -6.5030 100a 0.5616 6.12
85a -6.5030 101a 0.6103 2.54
85a -6.5030 104a 0.8785 3.12
86a -6.4318 103a 0.8144 1.94
86a -6.4318 106a 1.0677 1.31
87a -6.2337 99a 0.2985 4.97
87a -6.2337 100a 0.5616 8.8
87a -6.2337 101a 0.6103 4.58
88a -6.1823 99a 0.2985 2.61

148 singlet∆E (eV): 6.17Osc. strength : 4.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7876 98a 0.2110 5.3
85a -6.5030 98a 0.2110 5.72
87a -6.2337 100a 0.5616 10.12
87a -6.2337 103a 0.8144 2.18
88a -6.1823 99a 0.2985 2.72
88a -6.1823 100a 0.5616 3.32
88a -6.1823 105a 1.0154 1.46
89a -5.9401 102a 0.7642 6.49
89a -5.9401 103a 0.8144 1
89a -5.9401 107a 1.0703 1.1

149 singlet∆E (eV): 6.18Osc. strength : 3.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.2337 102a 0.7642 1.19
89a -5.9401 103a 0.8144 1.2
90a -5.9053 103a 0.8144 6.06
90a -5.9053 105a 1.0154 1.05
91a -5.7845 102a 0.7642 1.53
91a -5.7845 105a 1.0154 34.84
91a -5.7845 106a 1.0677 1.39
91a -5.7845 108a 1.2269 3.27
92a -5.7202 105a 1.0154 1.09
92a -5.7202 106a 1.0677 1.46

150 singlet∆E (eV): 6.18Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7876 98a 0.2110 4.33
85a -6.5030 98a 0.2110 4.39
86a -6.4318 106a 1.0677 1.31
87a -6.2337 100a 0.5616 1.33
88a -6.1823 102a 0.7642 1.33
89a -5.9401 102a 0.7642 1.11
89a -5.9401 106a 1.0677 2.36
89a -5.9401 107a 1.0703 1.15
90a -5.9053 103a 0.8144 1.71
90a -5.9053 106a 1.0677 1.22

151 singlet∆E (eV): 6.19Osc. strength : 4.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7876 98a 0.2110 2.87
85a -6.5030 98a 0.2110 1.11
86a -6.4318 103a 0.8144 2.2
86a -6.4318 106a 1.0677 2.05
87a -6.2337 106a 1.0677 1.12
89a -5.9401 106a 1.0677 2.74
89a -5.9401 107a 1.0703 1.04
90a -5.9053 103a 0.8144 2.37
90a -5.9053 106a 1.0677 2.73
92a -5.7202 107a 1.0703 2.53

152 singlet∆E (eV): 6.19Osc. strength : 1.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7876 98a 0.2110 2.48
85a -6.5030 98a 0.2110 1.98
86a -6.4318 103a 0.8144 1.63
88a -6.1823 101a 0.6103 1.23
88a -6.1823 102a 0.7642 1.18
91a -5.7845 107a 1.0703 2.58
92a -5.7202 107a 1.0703 1.53
93a -5.4288 110a 1.3559 1.22
93a -5.4288 111a 1.4261 2.11
94a -4.7281 113a 1.5945 1.99

153 singlet∆E (eV): 6.20Osc. strength : 7.54E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.5030 100a 0.5616 1.28
87a -6.2337 100a 0.5616 1.69
87a -6.2337 101a 0.6103 3.14
88a -6.1823 101a 0.6103 1.38
89a -5.9401 107a 1.0703 2.25
90a -5.9053 103a 0.8144 1.12
90a -5.9053 104a 0.8785 1.89
91a -5.7845 103a 0.8144 1.06
91a -5.7845 105a 1.0154 4.02
91a -5.7845 111a 1.4261 1.29

154 singlet∆E (eV): 6.21Osc. strength : 4.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.5030 100a 0.5616 4.43
85a -6.5030 101a 0.6103 1.35
85a -6.5030 104a 0.8785 2.94
85a -6.5030 107a 1.0703 1.08
86a -6.4318 102a 0.7642 1.33
86a -6.4318 103a 0.8144 1.84
87a -6.2337 100a 0.5616 3.99
87a -6.2337 101a 0.6103 3.18
87a -6.2337 103a 0.8144 1.11
88a -6.1823 101a 0.6103 1.91

155 singlet∆E (eV): 6.21Osc. strength : 2.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.5030 100a 0.5616 5.67
85a -6.5030 101a 0.6103 1.14
85a -6.5030 104a 0.8785 1.76
87a -6.2337 101a 0.6103 2.97
87a -6.2337 104a 0.8785 1.31
88a -6.1823 99a 0.2985 1.2
88a -6.1823 100a 0.5616 1.21
88a -6.1823 101a 0.6103 4.72
88a -6.1823 104a 0.8785 2
90a -5.9053 103a 0.8144 1.11

156 singlet∆E (eV): 6.23Osc. strength : 4.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.5030 98a 0.2110 1.05
87a -6.2337 100a 0.5616 8.19
87a -6.2337 104a 0.8785 1.22
88a -6.1823 100a 0.5616 3.01
88a -6.1823 101a 0.6103 19.21
88a -6.1823 104a 0.8785 2.07
88a -6.1823 107a 1.0703 1.76
89a -5.9401 104a 0.8785 2.75
89a -5.9401 107a 1.0703 1.07
90a -5.9053 103a 0.8144 1.33

157 singlet∆E (eV): 6.23Osc. strength : 2.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7876 99a 0.2985 4.36
87a -6.2337 100a 0.5616 1.54
87a -6.2337 101a 0.6103 14.38
87a -6.2337 102a 0.7642 1.47
87a -6.2337 107a 1.0703 1.88
88a -6.1823 100a 0.5616 1.56
89a -5.9401 103a 0.8144 1.07
89a -5.9401 104a 0.8785 1.53
89a -5.9401 105a 1.0154 1.16
89a -5.9401 106a 1.0677 2.03

158 singlet∆E (eV): 6.23Osc. strength : 5.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7876 99a 0.2985 3.25
87a -6.2337 100a 0.5616 12.43
87a -6.2337 101a 0.6103 3.52
87a -6.2337 103a 0.8144 1.89
88a -6.1823 100a 0.5616 4.48
88a -6.1823 101a 0.6103 2.69
88a -6.1823 107a 1.0703 1.18
89a -5.9401 105a 1.0154 1.37
90a -5.9053 104a 0.8785 3.04
90a -5.9053 105a 1.0154 1.32

159 singlet∆E (eV): 6.24Osc. strength : 1.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.5030 100a 0.5616 1.17
87a -6.2337 100a 0.5616 1.92
88a -6.1823 101a 0.6103 2.19
91a -5.7845 106a 1.0677 2.99
92a -5.7202 107a 1.0703 8.28
93a -5.4288 109a 1.2651 1.33
93a -5.4288 112a 1.4555 19.16
93a -5.4288 113a 1.5945 4.73
94a -4.7281 118a 2.0150 1.32
97a -4.3902 121a 2.3791 2.05

160 singlet∆E (eV): 6.25Osc. strength : 8.32E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.4318 106a 1.0677 1.34
87a -6.2337 100a 0.5616 1.49
89a -5.9401 105a 1.0154 2.65
89a -5.9401 107a 1.0703 2.58
90a -5.9053 104a 0.8785 1.42
90a -5.9053 105a 1.0154 6.05
90a -5.9053 106a 1.0677 1.56
91a -5.7845 106a 1.0677 1.67
91a -5.7845 107a 1.0703 3.44
91a -5.7845 109a 1.2651 6.58

161 singlet∆E (eV): 6.26Osc. strength : 1.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7876 99a 0.2985 1.53
87a -6.2337 100a 0.5616 1.31
87a -6.2337 101a 0.6103 1.05
87a -6.2337 106a 1.0677 1.49
88a -6.1823 106a 1.0677 1.02
89a -5.9401 104a 0.8785 1.57
89a -5.9401 106a 1.0677 3.67
90a -5.9053 103a 0.8144 2.67
90a -5.9053 105a 1.0154 2.83
90a -5.9053 106a 1.0677 5.95

162 singlet∆E (eV): 6.27Osc. strength : 7.95E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7876 99a 0.2985 1.08
87a -6.2337 100a 0.5616 4.83
87a -6.2337 101a 0.6103 8.95
87a -6.2337 103a 0.8144 1.2
87a -6.2337 104a 0.8785 3.06
88a -6.1823 101a 0.6103 13.66
88a -6.1823 104a 0.8785 2.85
89a -5.9401 101a 0.6103 2.17
89a -5.9401 104a 0.8785 3.45
90a -5.9053 103a 0.8144 3.65

163 singlet∆E (eV): 6.28Osc. strength : 1.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.2337 100a 0.5616 1.16
87a -6.2337 102a 0.7642 1.26
88a -6.1823 102a 0.7642 22.69
88a -6.1823 103a 0.8144 3.76
90a -5.9053 107a 1.0703 5.45
91a -5.7845 105a 1.0154 1.15
91a -5.7845 106a 1.0677 4.45
91a -5.7845 107a 1.0703 2.61
93a -5.4288 110a 1.3559 1.44
93a -5.4288 111a 1.4261 2.67

164 singlet∆E (eV): 6.28Osc. strength : 1.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7876 99a 0.2985 2.82
86a -6.4318 102a 0.7642 1.45
86a -6.4318 106a 1.0677 1.26
87a -6.2337 102a 0.7642 4
88a -6.1823 102a 0.7642 1.51
89a -5.9401 104a 0.8785 1.49
90a -5.9053 104a 0.8785 1.41
90a -5.9053 105a 1.0154 9.5
90a -5.9053 106a 1.0677 3.88
90a -5.9053 107a 1.0703 12.48

165 singlet∆E (eV): 6.29Osc. strength : 6.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.2337 100a 0.5616 2.4
88a -6.1823 102a 0.7642 2.09
88a -6.1823 103a 0.8144 1.16
89a -5.9401 104a 0.8785 1.13
89a -5.9401 105a 1.0154 3.91
90a -5.9053 107a 1.0703 5.21
94a -4.7281 113a 1.5945 1.57
94a -4.7281 114a 1.7208 7.31
94a -4.7281 118a 2.0150 12.25
94a -4.7281 119a 2.1583 16.69

166 singlet∆E (eV): 6.29Osc. strength : 2.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7876 99a 0.2985 1.97
88a -6.1823 102a 0.7642 7.36
89a -5.9401 103a 0.8144 1.1
89a -5.9401 106a 1.0677 2.11
90a -5.9053 107a 1.0703 5.58
91a -5.7845 105a 1.0154 2.35
92a -5.7202 105a 1.0154 2.71
92a -5.7202 107a 1.0703 1.07
92a -5.7202 108a 1.2269 9.09
92a -5.7202 111a 1.4261 1.05

167 singlet∆E (eV): 6.30Osc. strength : 3.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7876 99a 0.2985 21.12
85a -6.5030 99a 0.2985 1.59
85a -6.5030 101a 0.6103 1.7
85a -6.5030 104a 0.8785 1.03
86a -6.4318 99a 0.2985 1.53
86a -6.4318 100a 0.5616 1.71
86a -6.4318 101a 0.6103 1.22
86a -6.4318 102a 0.7642 2.48
86a -6.4318 103a 0.8144 3.42
86a -6.4318 106a 1.0677 2.12

168 singlet∆E (eV): 6.31Osc. strength : 3.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.5030 103a 0.8144 1.09
86a -6.4318 103a 0.8144 3.29
86a -6.4318 106a 1.0677 3.85
86a -6.4318 109a 1.2651 1.06
89a -5.9401 104a 0.8785 1.1
89a -5.9401 108a 1.2269 1.24
90a -5.9053 104a 0.8785 10.68
90a -5.9053 106a 1.0677 19.24
91a -5.7845 104a 0.8785 1.52
91a -5.7845 108a 1.2269 1.44

169 singlet∆E (eV): 6.32Osc. strength : 2.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7876 99a 0.2985 4.43
86a -6.4318 100a 0.5616 2.32
86a -6.4318 102a 0.7642 2.77
88a -6.1823 101a 0.6103 1.19
89a -5.9401 107a 1.0703 2.15
89a -5.9401 109a 1.2651 1.07
90a -5.9053 104a 0.8785 21.23
90a -5.9053 105a 1.0154 14.26
90a -5.9053 107a 1.0703 11.75
90a -5.9053 110a 1.3559 1.15

170 singlet∆E (eV): 6.32Osc. strength : 2.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7876 99a 0.2985 2.31
86a -6.4318 100a 0.5616 15.85
86a -6.4318 101a 0.6103 1.85
87a -6.2337 101a 0.6103 1.95
87a -6.2337 102a 0.7642 1.37
88a -6.1823 100a 0.5616 2.26
88a -6.1823 102a 0.7642 2.14
88a -6.1823 103a 0.8144 2.17
89a -5.9401 104a 0.8785 4.72
89a -5.9401 105a 1.0154 12.61

171 singlet∆E (eV): 6.33Osc. strength : 9.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.4318 100a 0.5616 1.12
88a -6.1823 102a 0.7642 1.62
89a -5.9401 104a 0.8785 1.28
89a -5.9401 107a 1.0703 1.8
92a -5.7202 107a 1.0703 1.05
92a -5.7202 108a 1.2269 2.93
93a -5.4288 112a 1.4555 2.89
93a -5.4288 113a 1.5945 1.6
94a -4.7281 117a 1.8869 1.04
94a -4.7281 118a 2.0150 1.24

172 singlet∆E (eV): 6.33Osc. strength : 7.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.2337 101a 0.6103 1.68
87a -6.2337 102a 0.7642 1.46
88a -6.1823 101a 0.6103 1.27
88a -6.1823 102a 0.7642 1.08
88a -6.1823 103a 0.8144 2.48
89a -5.9401 104a 0.8785 1.12
89a -5.9401 107a 1.0703 5.33
90a -5.9053 105a 1.0154 1.5
90a -5.9053 106a 1.0677 1.17
90a -5.9053 107a 1.0703 2.12

173 singlet∆E (eV): 6.34Osc. strength : 2.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.4318 100a 0.5616 1
86a -6.4318 106a 1.0677 1.99
87a -6.2337 102a 0.7642 2.56
87a -6.2337 103a 0.8144 1.92
89a -5.9401 104a 0.8785 1.16
89a -5.9401 105a 1.0154 1.99
89a -5.9401 106a 1.0677 4.36
90a -5.9053 105a 1.0154 2.75
90a -5.9053 107a 1.0703 2.14
91a -5.7845 109a 1.2651 1.66

174 singlet∆E (eV): 6.35Osc. strength : 7.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.4318 100a 0.5616 2.74
86a -6.4318 102a 0.7642 2.67
87a -6.2337 102a 0.7642 6.76
87a -6.2337 103a 0.8144 4.18
88a -6.1823 103a 0.8144 2.71
89a -5.9401 104a 0.8785 2.17
89a -5.9401 106a 1.0677 1.65
89a -5.9401 107a 1.0703 7
90a -5.9053 107a 1.0703 1.17
90a -5.9053 109a 1.2651 1.98

175 singlet∆E (eV): 6.35Osc. strength : 3.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7876 99a 0.2985 1.32
85a -6.5030 101a 0.6103 2.15
86a -6.4318 100a 0.5616 2.01
87a -6.2337 102a 0.7642 6.59
88a -6.1823 102a 0.7642 3.69
89a -5.9401 105a 1.0154 5.82
89a -5.9401 106a 1.0677 1.83
89a -5.9401 107a 1.0703 1.71
89a -5.9401 109a 1.2651 1.01
89a -5.9401 110a 1.3559 1

176 singlet∆E (eV): 6.36Osc. strength : 9.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.2337 102a 0.7642 15.11
87a -6.2337 103a 0.8144 3.3
88a -6.1823 100a 0.5616 1.58
88a -6.1823 102a 0.7642 1.36
89a -5.9401 105a 1.0154 1.1
89a -5.9401 107a 1.0703 1.29
90a -5.9053 106a 1.0677 1.84
91a -5.7845 107a 1.0703 1.2
91a -5.7845 108a 1.2269 4.65
91a -5.7845 111a 1.4261 1.51

177 singlet∆E (eV): 6.37Osc. strength : 7.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.4318 100a 0.5616 4.06
86a -6.4318 101a 0.6103 2.4
89a -5.9401 105a 1.0154 3.56
89a -5.9401 106a 1.0677 1.19
89a -5.9401 107a 1.0703 1.84
90a -5.9053 106a 1.0677 5.18
90a -5.9053 107a 1.0703 2.4
90a -5.9053 109a 1.2651 5.05
91a -5.7845 106a 1.0677 1.22
91a -5.7845 108a 1.2269 2.11

178 singlet∆E (eV): 6.37Osc. strength : 1.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.4318 100a 0.5616 8.91
86a -6.4318 101a 0.6103 3.56
87a -6.2337 101a 0.6103 1.33
88a -6.1823 102a 0.7642 1.35
89a -5.9401 105a 1.0154 1.1
89a -5.9401 106a 1.0677 2.52
90a -5.9053 108a 1.2269 1.23
91a -5.7845 107a 1.0703 1.68
91a -5.7845 108a 1.2269 10.23
92a -5.7202 108a 1.2269 7.68

179 singlet∆E (eV): 6.38Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.4318 100a 0.5616 13.72
86a -6.4318 101a 0.6103 2.64
86a -6.4318 102a 0.7642 3.02
87a -6.2337 101a 0.6103 1.08
87a -6.2337 102a 0.7642 3.22
87a -6.2337 104a 0.8785 2.85
88a -6.1823 100a 0.5616 1.73
88a -6.1823 101a 0.6103 2.01
88a -6.1823 104a 0.8785 2.93
88a -6.1823 105a 1.0154 1.03

180 singlet∆E (eV): 6.39Osc. strength : 6.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.4318 100a 0.5616 1.74
87a -6.2337 101a 0.6103 2.36
88a -6.1823 102a 0.7642 2.95
89a -5.9401 105a 1.0154 7.2
89a -5.9401 107a 1.0703 1.78
90a -5.9053 108a 1.2269 10.6
90a -5.9053 109a 1.2651 1.22
90a -5.9053 110a 1.3559 1.16
91a -5.7845 107a 1.0703 4.82
91a -5.7845 108a 1.2269 23.91

181 singlet∆E (eV): 6.40Osc. strength : 1.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.2337 102a 0.7642 2.39
89a -5.9401 105a 1.0154 5.12
90a -5.9053 105a 1.0154 2.12
91a -5.7845 108a 1.2269 1.64
91a -5.7845 109a 1.2651 1.43
92a -5.7202 109a 1.2651 1.95
92a -5.7202 110a 1.3559 28.91
92a -5.7202 111a 1.4261 1.6
93a -5.4288 113a 1.5945 6.77
93a -5.4288 115a 1.7450 1.13

182 singlet∆E (eV): 6.41Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.2337 102a 0.7642 1.55
89a -5.9401 108a 1.2269 1.32
91a -5.7845 108a 1.2269 1.68
91a -5.7845 109a 1.2651 2.1
92a -5.7202 109a 1.2651 1.1
92a -5.7202 110a 1.3559 6.3
92a -5.7202 112a 1.4555 1.02
94a -4.7281 117a 1.8869 4.44
94a -4.7281 118a 2.0150 8.7
94a -4.7281 119a 2.1583 2.39

183 singlet∆E (eV): 6.43Osc. strength : 8.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.7281 113a 1.5945 1.03
94a -4.7281 114a 1.7208 2.17
94a -4.7281 115a 1.7450 1.74
94a -4.7281 119a 2.1583 35.82
94a -4.7281 122a 2.4497 4.58
94a -4.7281 123a 2.5592 21.96
94a -4.7281 125a 2.6915 3.68
94a -4.7281 127a 2.8616 1.31
94a -4.7281 128a 2.9502 1.3
96a -4.7069 119a 2.1583 2.03

184 singlet∆E (eV): 6.43Osc. strength : 1.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.5030 100a 0.5616 1.24
86a -6.4318 100a 0.5616 2.42
87a -6.2337 102a 0.7642 1.92
87a -6.2337 104a 0.8785 2.27
88a -6.1823 101a 0.6103 1.23
88a -6.1823 104a 0.8785 1.44
88a -6.1823 106a 1.0677 1.1
89a -5.9401 107a 1.0703 9.1
89a -5.9401 108a 1.2269 1.01
89a -5.9401 109a 1.2651 1.57

185 singlet∆E (eV): 6.44Osc. strength : 2.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.5030 99a 0.2985 1.48
85a -6.5030 100a 0.5616 3.43
85a -6.5030 101a 0.6103 7.54
85a -6.5030 103a 0.8144 1.04
86a -6.4318 99a 0.2985 1.62
86a -6.4318 100a 0.5616 5.08
86a -6.4318 101a 0.6103 27.72
86a -6.4318 103a 0.8144 1.38
86a -6.4318 104a 0.8785 2.61
86a -6.4318 106a 1.0677 1.07

186 singlet∆E (eV): 6.44Osc. strength : 1.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7876 99a 0.2985 1.01
85a -6.5030 99a 0.2985 2.02
85a -6.5030 101a 0.6103 1.45
86a -6.4318 100a 0.5616 4.24
86a -6.4318 102a 0.7642 2.4
87a -6.2337 104a 0.8785 1.77
88a -6.1823 104a 0.8785 2.13
89a -5.9401 110a 1.3559 1.47
90a -5.9053 108a 1.2269 14.1
90a -5.9053 109a 1.2651 8.2

187 singlet∆E (eV): 6.45Osc. strength : 1.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.5030 101a 0.6103 1.88
87a -6.2337 101a 0.6103 1.32
87a -6.2337 104a 0.8785 4.03
88a -6.1823 104a 0.8785 2.75
88a -6.1823 105a 1.0154 1.9
90a -5.9053 108a 1.2269 2.95
91a -5.7845 110a 1.3559 10.03
92a -5.7202 108a 1.2269 1.08
92a -5.7202 110a 1.3559 1.04
92a -5.7202 111a 1.4261 4.31

188 singlet∆E (eV): 6.46Osc. strength : 2.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7876 99a 0.2985 2.03
85a -6.5030 100a 0.5616 7.09
85a -6.5030 101a 0.6103 17.79
85a -6.5030 102a 0.7642 2.59
85a -6.5030 107a 1.0703 2.13
86a -6.4318 100a 0.5616 1.59
86a -6.4318 101a 0.6103 3.28
86a -6.4318 103a 0.8144 1.04
86a -6.4318 106a 1.0677 1.53
87a -6.2337 105a 1.0154 1.61

189 singlet∆E (eV): 6.47Osc. strength : 1.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.5030 100a 0.5616 2.86
85a -6.5030 101a 0.6103 8.32
91a -5.7845 110a 1.3559 1.83
91a -5.7845 111a 1.4261 2.64
91a -5.7845 112a 1.4555 1.39
93a -5.4288 114a 1.7208 1
94a -4.7281 117a 1.8869 2.87
94a -4.7281 119a 2.1583 4.08
94a -4.7281 120a 2.2347 4.98
94a -4.7281 122a 2.4497 11.36

190 singlet∆E (eV): 6.47Osc. strength : 1.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7876 99a 0.2985 2.57
85a -6.5030 100a 0.5616 2.35
85a -6.5030 102a 0.7642 1.71
86a -6.4318 100a 0.5616 2.81
86a -6.4318 101a 0.6103 1.3
87a -6.2337 101a 0.6103 1.1
87a -6.2337 104a 0.8785 2.5
88a -6.1823 104a 0.8785 2.8
89a -5.9401 109a 1.2651 2.38
89a -5.9401 111a 1.4261 1.18

191 singlet∆E (eV): 6.48Osc. strength : 9.34E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7876 99a 0.2985 4.24
85a -6.5030 99a 0.2985 1.36
85a -6.5030 100a 0.5616 3.11
86a -6.4318 99a 0.2985 1.11
86a -6.4318 100a 0.5616 1.98
86a -6.4318 101a 0.6103 5.5
86a -6.4318 102a 0.7642 5.99
86a -6.4318 103a 0.8144 1.52
86a -6.4318 106a 1.0677 1.32
87a -6.2337 101a 0.6103 2.37

192 singlet∆E (eV): 6.48Osc. strength : 9.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.5030 101a 0.6103 2.34
86a -6.4318 100a 0.5616 1.36
86a -6.4318 101a 0.6103 1.76
86a -6.4318 102a 0.7642 1.85
86a -6.4318 103a 0.8144 1.74
88a -6.1823 104a 0.8785 2.73
89a -5.9401 107a 1.0703 1.63
89a -5.9401 110a 1.3559 2.79
89a -5.9401 112a 1.4555 1.3
90a -5.9053 109a 1.2651 2.16

193 singlet∆E (eV): 6.49Osc. strength : 3.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.5030 100a 0.5616 1.07
85a -6.5030 101a 0.6103 1.61
86a -6.4318 101a 0.6103 1.47
88a -6.1823 104a 0.8785 1.18
88a -6.1823 106a 1.0677 1.71
89a -5.9401 107a 1.0703 1.34
90a -5.9053 105a 1.0154 4.88
90a -5.9053 109a 1.2651 1.22
90a -5.9053 110a 1.3559 1.1
91a -5.7845 109a 1.2651 3.14

194 singlet∆E (eV): 6.49Osc. strength : 7.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.2337 104a 0.8785 1.09
87a -6.2337 105a 1.0154 1.23
88a -6.1823 105a 1.0154 3.57
90a -5.9053 105a 1.0154 1.77
90a -5.9053 108a 1.2269 2.77
90a -5.9053 111a 1.4261 1.19
91a -5.7845 111a 1.4261 10.78
91a -5.7845 112a 1.4555 2.99
92a -5.7202 108a 1.2269 3.43
92a -5.7202 111a 1.4261 30.44

195 singlet∆E (eV): 6.51Osc. strength : 3.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.5030 102a 0.7642 1.41
86a -6.4318 100a 0.5616 1.12
87a -6.2337 105a 1.0154 2.1
88a -6.1823 104a 0.8785 2.18
89a -5.9401 106a 1.0677 1.08
89a -5.9401 107a 1.0703 1.5
89a -5.9401 109a 1.2651 1.02
89a -5.9401 110a 1.3559 6.28
90a -5.9053 110a 1.3559 1.99
92a -5.7202 108a 1.2269 1.11

196 singlet∆E (eV): 6.51Osc. strength : 1.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7876 99a 0.2985 3.99
85a -6.5030 101a 0.6103 1.41
86a -6.4318 100a 0.5616 2.64
86a -6.4318 101a 0.6103 4.11
86a -6.4318 102a 0.7642 1.79
87a -6.2337 105a 1.0154 3.06
88a -6.1823 104a 0.8785 1.49
88a -6.1823 105a 1.0154 2.68
89a -5.9401 108a 1.2269 2.7
89a -5.9401 109a 1.2651 1.21

197 singlet∆E (eV): 6.51Osc. strength : 1.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7876 99a 0.2985 1.43
85a -6.5030 98a 0.2110 1
85a -6.5030 99a 0.2985 1.27
85a -6.5030 102a 0.7642 8.73
85a -6.5030 104a 0.8785 2.66
85a -6.5030 106a 1.0677 1.12
86a -6.4318 101a 0.6103 8.57
86a -6.4318 102a 0.7642 7.51
86a -6.4318 103a 0.8144 6.73
86a -6.4318 106a 1.0677 1.38

198 singlet∆E (eV): 6.52Osc. strength : 3.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.4318 101a 0.6103 3.02
86a -6.4318 102a 0.7642 2.82
86a -6.4318 106a 1.0677 1.17
87a -6.2337 102a 0.7642 1.14
87a -6.2337 104a 0.8785 3.72
87a -6.2337 105a 1.0154 1.3
87a -6.2337 106a 1.0677 3.35
88a -6.1823 103a 0.8144 4.24
88a -6.1823 108a 1.2269 1.24
89a -5.9401 108a 1.2269 9.03

199 singlet∆E (eV): 6.53Osc. strength : 3.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7876 103a 0.8144 1.37
85a -6.5030 102a 0.7642 2.06
85a -6.5030 103a 0.8144 2.95
86a -6.4318 102a 0.7642 5.01
86a -6.4318 106a 1.0677 2.46
87a -6.2337 103a 0.8144 2.4
87a -6.2337 105a 1.0154 1.22
87a -6.2337 106a 1.0677 2.09
88a -6.1823 104a 0.8785 7.65
88a -6.1823 105a 1.0154 22.75

200 singlet∆E (eV): 6.54Osc. strength : 1.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.4318 102a 0.7642 1.38
90a -5.9053 108a 1.2269 1.62
90a -5.9053 110a 1.3559 1.71
91a -5.7845 111a 1.4261 1.02
91a -5.7845 112a 1.4555 5.85
91a -5.7845 114a 1.7208 1.04
92a -5.7202 112a 1.4555 5.08
93a -5.4288 113a 1.5945 2.34
93a -5.4288 114a 1.7208 7.62
94a -4.7281 123a 2.5592 3.35

Final results

Total Energy -2172.99350454 Eh
Final Single Point Energy -2172.90749019
CPCM Dielectric -0.89075822 Eh
Nuclear Repulsion 2427.4751066 Eh

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